(3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide

C82H105N15O16S — CID 164627071

IUPAC(3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide
SMILESCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccco2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C82H105N15O16S/c1-8-10-20-59-73(103)88-60(32-33-69(83)100)81(111)97-34-15-23-66(97)82(112)96(7)68(38-49-26-30-53(99)31-27-49)79(109)91-63(40-51-43-86-58-22-14-12-19-56(51)58)74(104)89-61(36-46(3)4)77(107)94-71(47(5)9-2)80(110)92-64(41-54-17-16-35-113-54)76(106)90-62(39-50-42-85-57-21-13-11-18-55(50)57)75(105)93-65(72(84)102)44-114-45-70(101)95(6)67(78(108)87-59)37-48-24-28-52(98)29-25-48/h11-14,16-19,21-22,24-31,35,42-43,46-47,59-68,71,85-86,98-99H,8-10,15,20,23,32-34,36-41,44-45H2,1-7H3,(H2,83,100)(H2,84,102)(H,87,108)(H,88,103)(H,89,104)(H,90,106)(H,91,109)(H,92,110)(H,93,105)(H,94,107)/t47-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,71-/m0/s1
InChIKeyAINWKBORTDYZBE-WLMMXGMGSA-N
MW1588.90 g/mol
LogP3.47
Rot. Bonds21

About (3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide

(3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide (PubChem CID 164627071) has the molecular formula C82H105N15O16S and a molecular weight of 1588.90 g/mol. Its IUPAC name is (3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide.

Molecular Properties

Compound Name(3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide
PubChem CID164627071
Molecular FormulaC82H105N15O16S
Molecular Weight1588.90 g/mol
Exact Mass1587.76
IUPAC Name(3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide
SMILESCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccco2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C82H105N15O16S/c1-8-10-20-59-73(103)88-60(32-33-69(83)100)81(111)97-34-15-23-66(97)82(112)96(7)68(38-49-26-30-53(99)31-27-49)79(109)91-63(40-51-43-86-58-22-14-12-19-56(51)58)74(104)89-61(36-46(3)4)77(107)94-71(47(5)9-2)80(110)92-64(41-54-17-16-35-113-54)76(106)90-62(39-50-42-85-57-21-13-11-18-55(50)57)75(105)93-65(72(84)102)44-114-45-70(101)95(6)67(78(108)87-59)37-48-24-28-52(98)29-25-48/h11-14,16-19,21-22,24-31,35,42-43,46-47,59-68,71,85-86,98-99H,8-10,15,20,23,32-34,36-41,44-45H2,1-7H3,(H2,83,100)(H2,84,102)(H,87,108)(H,88,103)(H,89,104)(H,90,106)(H,91,109)(H,92,110)(H,93,105)(H,94,107)/t47-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,71-/m0/s1
InChIKeyAINWKBORTDYZBE-WLMMXGMGSA-N
XLogP3.47
TPSA465.09 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001588.90
LogP ≤ 53.47
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Analyze (3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide?
The IUPAC name of (3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide (CID 164627071) is (3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide.
What is the SMILES notation for (3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide?
The canonical SMILES for (3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide is CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccco2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O.
What is the InChIKey of (3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide?
The InChIKey is AINWKBORTDYZBE-WLMMXGMGSA-N. The full InChI is InChI=1S/C82H105N15O16S/c1-8-10-20-59-73(103)88-60(32-33-69(83)100)81(111)97-34-15-23-66(97)82(112)96(7)68(38-49-26-30-53(99)31-27-49)79(109)91-63(40-51-43-86-58-22-14-12-19-56(51)58)74(104)89-61(36-46(3)4)77(107)94-71(47(5)9-2)80(110)92-64(41-54-17-16-35-113-54)76(106)90-62(39-50-42-85-57-21-13-11-18-55(50)57)75(105)93-65(72(84)102)44-114-45-70(101)95(6)67(78(108)87-59)37-48-24-28-52(98)29-25-48/h11-14,16-19,21-22,24-31,35,42-43,46-47,59-68,71,85-86,98-99H,8-10,15,20,23,32-34,36-41,44-45H2,1-7H3,(H2,83,100)(H2,84,102)(H,87,108)(H,88,103)(H,89,104)(H,90,106)(H,91,109)(H,92,110)(H,93,105)(H,94,107)/t47-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,71-/m0/s1.
What are the key properties of (3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide?
(3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide has a molecular weight of 1588.90 g/mol, XLogP of 3.47, 21 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,15R,18S,21R,24S,27S,30S,33S,36S)-3-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-6-butyl-21-(furan-2-ylmethyl)-9,33-bis[(4-hydroxyphenyl)methyl]-18,30-bis(1H-indol-3-ylmethyl)-10,34-dimethyl-27-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35-undecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34-undecazabicyclo[34.3.0]nonatriacontane-15-carboxamide is sourced from PubChem (CID 164627071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).