N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide

C35H44N6O8 — CID 131930259

IUPACN-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc4c(c3)CCCO4)CN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C35H44N6O8/c1-20(2)30-33(46)37-25(14-21-8-5-4-6-9-21)35(48)41-17-24(36-31(44)23-11-12-28-22(15-23)10-7-13-49-28)16-27(41)32(45)38-26(19-42)34(47)40(3)18-29(43)39-30/h4-6,8-9,11-12,15,20,24-27,30,42H,7,10,13-14,16-19H2,1-3H3,(H,36,44)(H,37,46)(H,38,45)(H,39,43)/t24-,25-,26-,27-,30+/m0/s1
InChIKeyCHZOOXKUIQMUMT-SQXUKVQQSA-N
MW676.77 g/mol
LogP-0.47
Rot. Bonds6

About N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide

N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 131930259) has the molecular formula C35H44N6O8 and a molecular weight of 676.77 g/mol. Its IUPAC name is N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID131930259
Molecular FormulaC35H44N6O8
Molecular Weight676.77 g/mol
Exact Mass676.32
IUPAC NameN-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc4c(c3)CCCO4)CN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C35H44N6O8/c1-20(2)30-33(46)37-25(14-21-8-5-4-6-9-21)35(48)41-17-24(36-31(44)23-11-12-28-22(15-23)10-7-13-49-28)16-27(41)32(45)38-26(19-42)34(47)40(3)18-29(43)39-30/h4-6,8-9,11-12,15,20,24-27,30,42H,7,10,13-14,16-19H2,1-3H3,(H,36,44)(H,37,46)(H,38,45)(H,39,43)/t24-,25-,26-,27-,30+/m0/s1
InChIKeyCHZOOXKUIQMUMT-SQXUKVQQSA-N
XLogP-0.47
TPSA186.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.77
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide with MolForge

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Related Compounds

N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 131945837
N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide
CID 56859173
N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,4-dichlorobenzamide
CID 126461522
N-[(3S,6S,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 131923915
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 135118702
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56918775
(3S,6R,9S,12S,18R)-12-benzyl-16-(2,3-dihydro-1-benzofuran-5-carbonyl)-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135105455
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-bromobenzamide
CID 56856160
N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 56857533
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758
N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 126460692
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 135092826

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide (CID 131930259) is N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide is CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc4c(c3)CCCO4)CN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is CHZOOXKUIQMUMT-SQXUKVQQSA-N. The full InChI is InChI=1S/C35H44N6O8/c1-20(2)30-33(46)37-25(14-21-8-5-4-6-9-21)35(48)41-17-24(36-31(44)23-11-12-28-22(15-23)10-7-13-49-28)16-27(41)32(45)38-26(19-42)34(47)40(3)18-29(43)39-30/h4-6,8-9,11-12,15,20,24-27,30,42H,7,10,13-14,16-19H2,1-3H3,(H,36,44)(H,37,46)(H,38,45)(H,39,43)/t24-,25-,26-,27-,30+/m0/s1.
What are the key properties of N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 676.77 g/mol, XLogP of -0.47, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 131930259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).