About (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-21-(2-amino-2-oxoethyl)-36-benzyl-24,33-bis(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide;(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-21-(2-amino-2-oxoethyl)-36-benzyl-33-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-30-(hydroxymethyl)-18-(3H-inden-1-ylmethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-21-(2-amino-2-oxoethyl)-36-benzyl-24,33-bis(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide;(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-21-(2-amino-2-oxoethyl)-36-benzyl-33-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-30-(hydroxymethyl)-18-(3H-inden-1-ylmethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (PubChem CID 158002121) has the molecular formula C145H204N40O30S2
and a molecular weight of 3051.61 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-21-(2-amino-2-oxoethyl)-36-benzyl-24,33-bis(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide;(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-21-(2-amino-2-oxoethyl)-36-benzyl-33-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-30-(hydroxymethyl)-18-(3H-inden-1-ylmethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide.
Frequently Asked Questions
What is the IUPAC name of (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-21-(2-amino-2-oxoethyl)-36-benzyl-24,33-bis(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide;(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-21-(2-amino-2-oxoethyl)-36-benzyl-33-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-30-(hydroxymethyl)-18-(3H-inden-1-ylmethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?
The IUPAC name of (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-21-(2-amino-2-oxoethyl)-36-benzyl-24,33-bis(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide;(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-21-(2-amino-2-oxoethyl)-36-benzyl-33-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-30-(hydroxymethyl)-18-(3H-inden-1-ylmethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (CID 158002121) is (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-21-(2-amino-2-oxoethyl)-36-benzyl-24,33-bis(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide;(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-21-(2-amino-2-oxoethyl)-36-benzyl-33-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-30-(hydroxymethyl)-18-(3H-inden-1-ylmethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide.
What is the SMILES notation for (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-21-(2-amino-2-oxoethyl)-36-benzyl-24,33-bis(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide;(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-21-(2-amino-2-oxoethyl)-36-benzyl-33-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-30-(hydroxymethyl)-18-(3H-inden-1-ylmethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?
The canonical SMILES for (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-21-(2-amino-2-oxoethyl)-36-benzyl-24,33-bis(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide;(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-21-(2-amino-2-oxoethyl)-36-benzyl-33-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-30-(hydroxymethyl)-18-(3H-inden-1-ylmethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CCc3ccccc32)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC1=O.[H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O.
What is the InChIKey of (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-21-(2-amino-2-oxoethyl)-36-benzyl-24,33-bis(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide;(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-21-(2-amino-2-oxoethyl)-36-benzyl-33-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-30-(hydroxymethyl)-18-(3H-inden-1-ylmethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?
The InChIKey is FDVZMHGDKBTRJU-ZEEGAEHPSA-N. The full InChI is InChI=1S/C73H102N18O15S.C72H102N22O15S/c1-9-40(8)61-72(106)86-53(34-92)63(97)80-33-56(94)81-48(24-17-27-78-73(76)77)64(98)84-52(31-55(74)93)65(99)83-50(29-43-26-25-42-20-13-14-21-45(42)43)67(101)89-60(39(6)7)71(105)90-59(38(4)5)69(103)85-51(30-44-32-79-47-23-16-15-22-46(44)47)68(102)88-58(37(2)3)70(104)87-54(62(75)96)35-107-36-57(95)82-49(66(100)91-61)28-41-18-11-10-12-19-41;1-36(2)57-69(108)91-53(60(74)99)34-110-35-56(98)85-48(26-39-16-8-7-9-17-39)64(103)86-47(23-15-25-80-72(77)78)63(102)90-52(33-95)61(100)83-32-55(97)84-46(22-14-24-79-71(75)76)62(101)88-51(29-54(73)96)65(104)87-49(27-40-30-81-44-20-12-10-18-42(40)44)66(105)93-59(38(5)6)70(109)94-58(37(3)4)68(107)89-50(67(106)92-57)28-41-31-82-45-21-13-11-19-43(41)45/h10-16,18-23,26,32,37-40,48-54,58-61,79,92H,9,17,24-25,27-31,33-36H2,1-8H3,(H2,74,93)(H2,75,96)(H,80,97)(H,81,94)(H,82,95)(H,83,99)(H,84,98)(H,85,103)(H,86,106)(H,87,104)(H,88,102)(H,89,101)(H,90,105)(H,91,100)(H4,76,77,78);7-13,16-21,30-31,36-38,46-53,57-59,81-82,95H,14-15,22-29,32-35H2,1-6H3,(H2,73,96)(H2,74,99)(H,83,100)(H,84,97)(H,85,98)(H,86,103)(H,87,104)(H,88,101)(H,89,107)(H,90,102)(H,91,108)(H,92,106)(H,93,105)(H,94,109)(H4,75,76,79)(H4,77,78,80)/t40-,48-,49-,50-,51-,52-,53-,54-,58-,59-,60-,61-;46-,47-,48+,49-,50-,51-,52-,53-,57-,58-,59-/m00/s1.
What are the key properties of (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-21-(2-amino-2-oxoethyl)-36-benzyl-24,33-bis(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide;(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-21-(2-amino-2-oxoethyl)-36-benzyl-33-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-30-(hydroxymethyl)-18-(3H-inden-1-ylmethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?
(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-21-(2-amino-2-oxoethyl)-36-benzyl-24,33-bis(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide;(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-21-(2-amino-2-oxoethyl)-36-benzyl-33-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-30-(hydroxymethyl)-18-(3H-inden-1-ylmethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide has a molecular weight of 3051.61 g/mol, XLogP of -6.68, 40 rotatable bonds, 41 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-21-(2-amino-2-oxoethyl)-36-benzyl-24,33-bis(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide;(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-21-(2-amino-2-oxoethyl)-36-benzyl-33-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-30-(hydroxymethyl)-18-(3H-inden-1-ylmethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,12,15-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide is sourced from PubChem (CID 158002121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).