(2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide

C42H57N9O7S — CID 121360553

IUPAC(2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide
SMILESCC(C)C[C@H]1NC(=O)[C@H]2CCCN2[C@@H](C(=O)NC(C)(C)C)[C@@H](CSc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NC1=O
InChIInChI=1S/C42H57N9O7S/c1-24(2)20-30-38(55)49-41(58)48-31(21-25-22-44-28-15-10-9-14-27(25)28)37(54)45-29(17-18-34(43)52)36(53)47-32(23-59-26-12-7-6-8-13-26)35(40(57)50-42(3,4)5)51-19-11-16-33(51)39(56)46-30/h6-10,12-15,22,24,29-33,35,44H,11,16-21,23H2,1-5H3,(H2,43,52)(H,45,54)(H,46,56)(H,47,53)(H,50,57)(H2,48,49,55,58)/t29-,30+,31-,32+,33+,35+/m0/s1
InChIKeyVKJFFVFIBJFCOH-VSFNKGNXSA-N
MW832.04 g/mol
LogP2.22
Rot. Bonds11

About (2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide

(2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide (PubChem CID 121360553) has the molecular formula C42H57N9O7S and a molecular weight of 832.04 g/mol. Its IUPAC name is (2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide
PubChem CID121360553
Molecular FormulaC42H57N9O7S
Molecular Weight832.04 g/mol
Exact Mass831.41
IUPAC Name(2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide
SMILESCC(C)C[C@H]1NC(=O)[C@H]2CCCN2[C@@H](C(=O)NC(C)(C)C)[C@@H](CSc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NC1=O
InChIInChI=1S/C42H57N9O7S/c1-24(2)20-30-38(55)49-41(58)48-31(21-25-22-44-28-15-10-9-14-27(25)28)37(54)45-29(17-18-34(43)52)36(53)47-32(23-59-26-12-7-6-8-13-26)35(40(57)50-42(3,4)5)51-19-11-16-33(51)39(56)46-30/h6-10,12-15,22,24,29-33,35,44H,11,16-21,23H2,1-5H3,(H2,43,52)(H,45,54)(H,46,56)(H,47,53)(H,50,57)(H2,48,49,55,58)/t29-,30+,31-,32+,33+,35+/m0/s1
InChIKeyVKJFFVFIBJFCOH-VSFNKGNXSA-N
XLogP2.22
TPSA236.72 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.04
LogP ≤ 52.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide with MolForge

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Related Compounds

3-[21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24-dibenzyl-15-(1H-indol-3-ylmethyl)-6,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
CID 85255232
(6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
CID 121351469
5-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]pentanoic acid
CID 10746849
tert-butyl 2-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-12-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate
CID 10794174
3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide
CID 118718517
(3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 177390864
(3S,6S,12S,15S,21S,24S,27S,30S)-3-benzyl-27-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 24939434
(3R,6S,12R,15S,21S,24S,27S,30S)-3-benzyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 163053118
(3S,6R,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 25141118
3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone
CID 75149070
2-[(3R,9S,12S,15S,18S,21S)-3-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-18-yl]acetamide
CID 162977270
18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 78408128

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide?
The IUPAC name of (2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide (CID 121360553) is (2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide.
What is the SMILES notation for (2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide?
The canonical SMILES for (2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide is CC(C)C[C@H]1NC(=O)[C@H]2CCCN2[C@@H](C(=O)NC(C)(C)C)[C@@H](CSc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NC1=O.
What is the InChIKey of (2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide?
The InChIKey is VKJFFVFIBJFCOH-VSFNKGNXSA-N. The full InChI is InChI=1S/C42H57N9O7S/c1-24(2)20-30-38(55)49-41(58)48-31(21-25-22-44-28-15-10-9-14-27(25)28)37(54)45-29(17-18-34(43)52)36(53)47-32(23-59-26-12-7-6-8-13-26)35(40(57)50-42(3,4)5)51-19-11-16-33(51)39(56)46-30/h6-10,12-15,22,24,29-33,35,44H,11,16-21,23H2,1-5H3,(H2,43,52)(H,45,54)(H,46,56)(H,47,53)(H,50,57)(H2,48,49,55,58)/t29-,30+,31-,32+,33+,35+/m0/s1.
What are the key properties of (2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide?
(2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide has a molecular weight of 832.04 g/mol, XLogP of 2.22, 11 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S,9S,14R,17R)-6-(3-amino-3-oxopropyl)-N-tert-butyl-9-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-5,8,11,13,16-pentaoxo-3-(phenylsulfanylmethyl)-1,4,7,10,12,15-hexazabicyclo[15.3.0]icosane-2-carboxamide is sourced from PubChem (CID 121360553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).