(2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid

C116H202N8O82 — CID 58472299

IUPAC(2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)(COC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O)N1CCN(C(CCC(=O)NC(COC2OC(CO)C(O)C(O)C2O)(COC2OC(CO)C(O)C(O)C2O)COC2OC(CO)C(O)C(O)C2O)C(=O)O)CCN([C@@H](CCC(=O)NC(COC2OC(CO)C(O)C(O)C2O)(COC2OC(CO)C(O)C(O)C2O)COC2OC(CO)C(O)C(O)C2O)C(=O)O)CCN([C@@H](CCC(=O)NC(COC2OC(CO)C(O)C(O)C2O)(COC2OC(CO)C(O)C(O)C2O)COC2OC(CO)C(O)C(O)C2O)C(=O)O)CC1
InChIInChI=1S/C116H202N8O82/c1-42(2-6-58(137)117-113(30-183-101-86(165)74(153)62(141)46(18-125)195-101,31-184-102-87(166)75(154)63(142)47(19-126)196-102)32-185-103-88(167)76(155)64(143)48(20-127)197-103)121-10-12-122(43(98(177)178)3-7-59(138)118-114(33-186-104-89(168)77(156)65(144)49(21-128)198-104,34-187-105-90(169)78(157)66(145)50(22-129)199-105)35-188-106-91(170)79(158)67(146)51(23-130)200-106)14-16-124(45(100(181)182)5-9-61(140)120-116(39-192-110-95(174)83(162)71(150)55(27-134)204-110,40-193-111-96(175)84(163)72(151)56(28-135)205-111)41-194-112-97(176)85(164)73(152)57(29-136)206-112)17-15-123(13-11-121)44(99(179)180)4-8-60(139)119-115(36-189-107-92(171)80(159)68(147)52(24-131)201-107,37-190-108-93(172)81(160)69(148)53(25-132)202-108)38-191-109-94(173)82(161)70(149)54(26-133)203-109/h42-57,62-97,101-112,125-136,141-176H,2-41H2,1H3,(H,117,137)(H,118,138)(H,119,139)(H,120,140)(H,177,178)(H,179,180)(H,181,182)/t42-,43+,44?,45+,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116?/m1/s1
InChIKeyRAERBHDDXZCRDG-FTKFXXEHSA-N
MW3020.87 g/mol
LogP-35.71
Rot. Bonds71

About (2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 58472299) has the molecular formula C116H202N8O82 and a molecular weight of 3020.87 g/mol. Its IUPAC name is (2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid
PubChem CID58472299
Molecular FormulaC116H202N8O82
Molecular Weight3020.87 g/mol
Exact Mass3019.19
IUPAC Name(2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)(COC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O)N1CCN(C(CCC(=O)NC(COC2OC(CO)C(O)C(O)C2O)(COC2OC(CO)C(O)C(O)C2O)COC2OC(CO)C(O)C(O)C2O)C(=O)O)CCN([C@@H](CCC(=O)NC(COC2OC(CO)C(O)C(O)C2O)(COC2OC(CO)C(O)C(O)C2O)COC2OC(CO)C(O)C(O)C2O)C(=O)O)CCN([C@@H](CCC(=O)NC(COC2OC(CO)C(O)C(O)C2O)(COC2OC(CO)C(O)C(O)C2O)COC2OC(CO)C(O)C(O)C2O)C(=O)O)CC1
InChIInChI=1S/C116H202N8O82/c1-42(2-6-58(137)117-113(30-183-101-86(165)74(153)62(141)46(18-125)195-101,31-184-102-87(166)75(154)63(142)47(19-126)196-102)32-185-103-88(167)76(155)64(143)48(20-127)197-103)121-10-12-122(43(98(177)178)3-7-59(138)118-114(33-186-104-89(168)77(156)65(144)49(21-128)198-104,34-187-105-90(169)78(157)66(145)50(22-129)199-105)35-188-106-91(170)79(158)67(146)51(23-130)200-106)14-16-124(45(100(181)182)5-9-61(140)120-116(39-192-110-95(174)83(162)71(150)55(27-134)204-110,40-193-111-96(175)84(163)72(151)56(28-135)205-111)41-194-112-97(176)85(164)73(152)57(29-136)206-112)17-15-123(13-11-121)44(99(179)180)4-8-60(139)119-115(36-189-107-92(171)80(159)68(147)52(24-131)201-107,37-190-108-93(172)81(160)69(148)53(25-132)202-108)38-191-109-94(173)82(161)70(149)54(26-133)203-109/h42-57,62-97,101-112,125-136,141-176H,2-41H2,1H3,(H,117,137)(H,118,138)(H,119,139)(H,120,140)(H,177,178)(H,179,180)(H,181,182)/t42-,43+,44?,45+,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116?/m1/s1
InChIKeyRAERBHDDXZCRDG-FTKFXXEHSA-N
XLogP-35.71
TPSA1433.82 Ų
H-Bond Donors55
H-Bond Acceptors83
Rotatable Bonds71
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003020.87
LogP ≤ 5-35.71
H-Bond Donors ≤ 555
H-Bond Acceptors ≤ 1083

Analyze (2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-N-[1-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]acetamide
CID 70917279
N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide
CID 148931588
(3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol
CID 130198836
N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide
CID 102533122
N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanamide
CID 25136860
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
(2S,4S,5S)-2-(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160852140
N-[1,3-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-6-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamothioylamino]hexanamide
CID 21458079
N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide
CID 134490232
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(2R)-2-amino-5-oxo-5-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]amino]pentanoic acid
CID 154723986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid (CID 58472299) is (2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid is C[C@H](CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)(COC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O)N1CCN(C(CCC(=O)NC(COC2OC(CO)C(O)C(O)C2O)(COC2OC(CO)C(O)C(O)C2O)COC2OC(CO)C(O)C(O)C2O)C(=O)O)CCN([C@@H](CCC(=O)NC(COC2OC(CO)C(O)C(O)C2O)(COC2OC(CO)C(O)C(O)C2O)COC2OC(CO)C(O)C(O)C2O)C(=O)O)CCN([C@@H](CCC(=O)NC(COC2OC(CO)C(O)C(O)C2O)(COC2OC(CO)C(O)C(O)C2O)COC2OC(CO)C(O)C(O)C2O)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is RAERBHDDXZCRDG-FTKFXXEHSA-N. The full InChI is InChI=1S/C116H202N8O82/c1-42(2-6-58(137)117-113(30-183-101-86(165)74(153)62(141)46(18-125)195-101,31-184-102-87(166)75(154)63(142)47(19-126)196-102)32-185-103-88(167)76(155)64(143)48(20-127)197-103)121-10-12-122(43(98(177)178)3-7-59(138)118-114(33-186-104-89(168)77(156)65(144)49(21-128)198-104,34-187-105-90(169)78(157)66(145)50(22-129)199-105)35-188-106-91(170)79(158)67(146)51(23-130)200-106)14-16-124(45(100(181)182)5-9-61(140)120-116(39-192-110-95(174)83(162)71(150)55(27-134)204-110,40-193-111-96(175)84(163)72(151)56(28-135)205-111)41-194-112-97(176)85(164)73(152)57(29-136)206-112)17-15-123(13-11-121)44(99(179)180)4-8-60(139)119-115(36-189-107-92(171)80(159)68(147)52(24-131)201-107,37-190-108-93(172)81(160)69(148)53(25-132)202-108)38-191-109-94(173)82(161)70(149)54(26-133)203-109/h42-57,62-97,101-112,125-136,141-176H,2-41H2,1H3,(H,117,137)(H,118,138)(H,119,139)(H,120,140)(H,177,178)(H,179,180)(H,181,182)/t42-,43+,44?,45+,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116?/m1/s1.
What are the key properties of (2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 3020.87 g/mol, XLogP of -35.71, 71 rotatable bonds, 55 hydrogen bond donors, and 83 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4,7-bis[(1S)-4-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-1-carboxy-4-oxobutyl]-10-[(2R)-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[1,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58472299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).