Question 1

What is the IUPAC name of (2S)-6-amino-2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]hexanamide;N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethyl]-4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzamide?

Accepted Answer

The IUPAC name of (2S)-6-amino-2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]hexanamide;N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethyl]-4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzamide (CID 139247910) is (2S)-6-amino-2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]hexanamide;N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethyl]-4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzamide.

Question 2

What is the SMILES notation for (2S)-6-amino-2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]hexanamide;N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethyl]-4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzamide?

Accepted Answer

The canonical SMILES for (2S)-6-amino-2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]hexanamide;N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethyl]-4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzamide is Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)N[C@@H](CCCCN)C(N)=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)c(=O)[nH]c1=O.Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)c2ccc(-c3c4nc(c(-c5ccccn5)c5ccc([nH]5)c(-c5ccccn5)c5nc(c(-c6ccccn6)c6ccc3[nH]6)C=C5)C=C4)cc2)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCC(N)=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)c(=O)[nH]c1=O.

Question 3

What is the InChIKey of (2S)-6-amino-2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]hexanamide;N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethyl]-4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzamide?

Accepted Answer

The InChIKey is VNZXHJULSCXADH-QAOOFEDMSA-N. The full InChI is InChI=1S/C152H164N66O32.C114H148N60O31/c1-84-53-211(150(248)196-140(84)240)68-115(232)200(58-105(222)168-34-46-203(118(235)71-214-79-181-127-132(156)175-76-178-135(127)214)61-108(225)170-37-49-206(122(239)75-218-83-185-131-139(218)193-147(160)195-145(131)245)62-109(226)167-33-45-202(117(234)70-213-55-86(3)142(242)198-152(213)250)59-106(223)169-36-48-205(121(238)74-217-82-184-130-138(217)192-146(159)194-144(130)244)63-110(227)172-38-50-207(65-112(229)174-52-102(155)219)120(237)73-216-81-183-129-134(158)177-78-180-137(129)216)43-31-165-103(220)56-199(113(230)66-209-40-25-100(153)190-148(209)246)42-30-164-104(221)57-201(116(233)69-212-54-85(2)141(241)197-151(212)249)44-32-166-107(224)60-204(119(236)72-215-80-182-128-133(157)176-77-179-136(128)215)47-35-171-111(228)64-208(114(231)67-210-41-26-101(154)191-149(210)247)51-39-173-143(243)88-15-13-87(14-16-88)123-92-17-19-94(186-92)124(89-10-4-7-27-161-89)96-21-23-98(188-96)126(91-12-6-9-29-163-91)99-24-22-97(189-99)125(90-11-5-8-28-162-90)95-20-18-93(123)187-95;1-63-32-167(112(203)152-103(63)196)47-81(187)158(25-13-125-69(175)35-155(22-10-116)84(190)53-173-61-143-92-101(173)148-108(123)150-106(92)199)39-73(179)130-16-28-161(86(192)51-171-59-141-90-95(120)135-56-138-99(90)171)42-76(182)132-18-30-163(88(194)54-174-62-144-93-102(174)149-109(124)151-107(93)200)43-77(183)131-17-29-162(87(193)52-172-60-142-91-96(121)136-57-139-100(91)172)41-75(181)128-14-26-159(82(188)48-168-33-64(2)104(197)153-113(168)204)38-72(178)126-11-23-156(79(185)45-165-20-7-67(117)146-110(165)201)36-70(176)129-15-27-160(85(191)50-170-58-140-89-94(119)134-55-137-98(89)170)40-74(180)127-12-24-157(80(186)46-166-21-8-68(118)147-111(166)202)37-71(177)133-19-31-164(44-78(184)145-66(97(122)195)6-4-5-9-115)83(189)49-169-34-65(3)105(198)154-114(169)205/h4-29,40-41,53-55,76-83,186,189H,30-39,42-52,56-75H2,1-3H3,(H2,155,219)(H,164,221)(H,165,220)(H,166,224)(H,167,226)(H,168,222)(H,169,223)(H,170,225)(H,171,228)(H,172,227)(H,173,243)(H,174,229)(H2,153,190,246)(H2,154,191,247)(H2,156,175,178)(H2,157,176,179)(H2,158,177,180)(H,196,240,248)(H,197,241,249)(H,198,242,250)(H3,159,192,194,244)(H3,160,193,195,245);7-8,20-21,32-34,55-62,66H,4-6,9-19,22-31,35-54,115-116H2,1-3H3,(H2,122,195)(H,125,175)(H,126,178)(H,127,180)(H,128,181)(H,129,176)(H,130,179)(H,131,183)(H,132,182)(H,133,177)(H,145,184)(H2,117,146,201)(H2,118,147,202)(H2,119,134,137)(H2,120,135,138)(H2,121,136,139)(H,152,196,203)(H,153,197,204)(H,154,198,205)(H3,123,148,150,199)(H3,124,149,151,200)/b123-92-,123-93-,124-94-,124-96-,125-95-,125-97-,126-98-,126-99-;/t;66-/m.0/s1.

Question 4

What are the key properties of (2S)-6-amino-2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]hexanamide;N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethyl]-4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzamide?

Accepted Answer

(2S)-6-amino-2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]hexanamide;N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethyl]-4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzamide has a molecular weight of 6282.24 g/mol, XLogP of -34.55, 152 rotatable bonds, 51 hydrogen bond donors, and 134 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2S)-6-amino-2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]hexanamide;N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethyl]-4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzamide is sourced from PubChem (CID 139247910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(2S)-6-amino-2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]hexanamide;N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethyl]-4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzamide
PubChem CID	139247910
Molecular Formula	C266H312N126O63
Molecular Weight	6282.24 g/mol
Exact Mass	6278.51
IUPAC Name	(2S)-6-amino-2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]hexanamide;N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethyl]-4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzamide
SMILES	Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)N[C@@H](CCCCN)C(N)=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)c(=O)[nH]c1=O.Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)c2ccc(-c3c4nc(c(-c5ccccn5)c5ccc([nH]5)c(-c5ccccn5)c5nc(c(-c6ccccn6)c6ccc3[nH]6)C=C5)C=C4)cc2)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCC(N)=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)c(=O)[nH]c1=O
InChI	InChI=1S/C152H164N66O32.C114H148N60O31/c1-84-53-211(150(248)196-140(84)240)68-115(232)200(58-105(222)168-34-46-203(118(235)71-214-79-181-127-132(156)175-76-178-135(127)214)61-108(225)170-37-49-206(122(239)75-218-83-185-131-139(218)193-147(160)195-145(131)245)62-109(226)167-33-45-202(117(234)70-213-55-86(3)142(242)198-152(213)250)59-106(223)169-36-48-205(121(238)74-217-82-184-130-138(217)192-146(159)194-144(130)244)63-110(227)172-38-50-207(65-112(229)174-52-102(155)219)120(237)73-216-81-183-129-134(158)177-78-180-137(129)216)43-31-165-103(220)56-199(113(230)66-209-40-25-100(153)190-148(209)246)42-30-164-104(221)57-201(116(233)69-212-54-85(2)141(241)197-151(212)249)44-32-166-107(224)60-204(119(236)72-215-80-182-128-133(157)176-77-179-136(128)215)47-35-171-111(228)64-208(114(231)67-210-41-26-101(154)191-149(210)247)51-39-173-143(243)88-15-13-87(14-16-88)123-92-17-19-94(186-92)124(89-10-4-7-27-161-89)96-21-23-98(188-96)126(91-12-6-9-29-163-91)99-24-22-97(189-99)125(90-11-5-8-28-162-90)95-20-18-93(123)187-95;1-63-32-167(112(203)152-103(63)196)47-81(187)158(25-13-125-69(175)35-155(22-10-116)84(190)53-173-61-143-92-101(173)148-108(123)150-106(92)199)39-73(179)130-16-28-161(86(192)51-171-59-141-90-95(120)135-56-138-99(90)171)42-76(182)132-18-30-163(88(194)54-174-62-144-93-102(174)149-109(124)151-107(93)200)43-77(183)131-17-29-162(87(193)52-172-60-142-91-96(121)136-57-139-100(91)172)41-75(181)128-14-26-159(82(188)48-168-33-64(2)104(197)153-113(168)204)38-72(178)126-11-23-156(79(185)45-165-20-7-67(117)146-110(165)201)36-70(176)129-15-27-160(85(191)50-170-58-140-89-94(119)134-55-137-98(89)170)40-74(180)127-12-24-157(80(186)46-166-21-8-68(118)147-111(166)202)37-71(177)133-19-31-164(44-78(184)145-66(97(122)195)6-4-5-9-115)83(189)49-169-34-65(3)105(198)154-114(169)205/h4-29,40-41,53-55,76-83,186,189H,30-39,42-52,56-75H2,1-3H3,(H2,155,219)(H,164,221)(H,165,220)(H,166,224)(H,167,226)(H,168,222)(H,169,223)(H,170,225)(H,171,228)(H,172,227)(H,173,243)(H,174,229)(H2,153,190,246)(H2,154,191,247)(H2,156,175,178)(H2,157,176,179)(H2,158,177,180)(H,196,240,248)(H,197,241,249)(H,198,242,250)(H3,159,192,194,244)(H3,160,193,195,245);7-8,20-21,32-34,55-62,66H,4-6,9-19,22-31,35-54,115-116H2,1-3H3,(H2,122,195)(H,125,175)(H,126,178)(H,127,180)(H,128,181)(H,129,176)(H,130,179)(H,131,183)(H,132,182)(H,133,177)(H,145,184)(H2,117,146,201)(H2,118,147,202)(H2,119,134,137)(H2,120,135,138)(H2,121,136,139)(H,152,196,203)(H,153,197,204)(H,154,198,205)(H3,123,148,150,199)(H3,124,149,151,200)/b123-92-,123-93-,124-94-,124-96-,125-95-,125-97-,126-98-,126-99-;/t;66-/m.0/s1
InChIKey	VNZXHJULSCXADH-QAOOFEDMSA-N
XLogP	-34.55
TPSA	2600.43 Å²
H-Bond Donors	51
H-Bond Acceptors	134
Rotatable Bonds	152
Heavy Atoms	455
Complexity	—

Rule	Value
MW ≤ 500	6282.24
LogP ≤ 5	-34.55
H-Bond Donors ≤ 5	51
H-Bond Acceptors ≤ 10	134

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions