N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide

C32H46N6O7 — CID 131911561

IUPACN-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide
SMILESCC(C)C[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)C3CCCC3)CN2C(=O)[C@@H](CO)NC1=O
InChIInChI=1S/C32H46N6O7/c1-18(2)13-24-30(43)37-25(17-39)32(45)38-16-22(34-29(42)21-11-7-8-12-21)14-26(38)31(44)33-19(3)28(41)36-23(15-27(40)35-24)20-9-5-4-6-10-20/h4-6,9-10,18-19,21-26,39H,7-8,11-17H2,1-3H3,(H,33,44)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t19-,22-,23+,24-,25+,26-/m0/s1
InChIKeyTYOJVTJUMZPSFH-GULFKOSQSA-N
MW626.76 g/mol
LogP0.04
Rot. Bonds6

About N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide

N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide (PubChem CID 131911561) has the molecular formula C32H46N6O7 and a molecular weight of 626.76 g/mol. Its IUPAC name is N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide
PubChem CID131911561
Molecular FormulaC32H46N6O7
Molecular Weight626.76 g/mol
Exact Mass626.34
IUPAC NameN-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide
SMILESCC(C)C[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)C3CCCC3)CN2C(=O)[C@@H](CO)NC1=O
InChIInChI=1S/C32H46N6O7/c1-18(2)13-24-30(43)37-25(17-39)32(45)38-16-22(34-29(42)21-11-7-8-12-21)14-26(38)31(44)33-19(3)28(41)36-23(15-27(40)35-24)20-9-5-4-6-10-20/h4-6,9-10,18-19,21-26,39H,7-8,11-17H2,1-3H3,(H,33,44)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t19-,22-,23+,24-,25+,26-/m0/s1
InChIKeyTYOJVTJUMZPSFH-GULFKOSQSA-N
XLogP0.04
TPSA186.04 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 50.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide with MolForge

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Related Compounds

N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide
CID 131890637
N-[(3S,6S,10S,13S,16S,18S)-13-methyl-6-(2-methylsulfanylethyl)-2,5,8,12,15-pentaoxo-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]benzamide
CID 131903271
(1R,9aR)-N-[(1R,4S,9R,13S,16S,19S,22R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,12,15,18,21-hexaoxo-2,5,11,14,17,20-hexazatricyclo[20.3.0.07,11]pentacosan-9-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide
CID 131913870
N-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]cyclohexanecarboxamide
CID 3863800
(2R)-N-[(1R,4S,9R,13S,16S,19S,22R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,12,15,18,21-hexaoxo-2,5,11,14,17,20-hexazatricyclo[20.3.0.07,11]pentacosan-9-yl]oxolane-2-carboxamide
CID 131947566
N-[(3S,6S,10S,13S,16S,18S)-13-methyl-6-(2-methylsulfanylethyl)-2,5,8,12,15-pentaoxo-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-1H-indole-7-carboxamide
CID 131932438
2-indazol-2-yl-N-[(3S,6S,10S,13S,16S,18S)-13-methyl-6-(2-methylsulfanylethyl)-2,5,8,12,15-pentaoxo-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]acetamide
CID 131899951
3-methyl-N-[(3S,6S,10S,13S,16S,18S)-13-methyl-6-(2-methylsulfanylethyl)-2,5,8,12,15-pentaoxo-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-1,2-oxazole-5-carboxamide
CID 131907600
3-(1H-benzimidazol-2-yl)-N-[(3S,6S,10S,13S,16S,18S)-13-methyl-6-(2-methylsulfanylethyl)-2,5,8,12,15-pentaoxo-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]propanamide
CID 131888884
(3S,7S,8aS)-7-(benzylamino)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462588
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-chlorobenzamide
CID 56854981
(3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone
CID 131908735

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide?
The IUPAC name of N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide (CID 131911561) is N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide is CC(C)C[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)C3CCCC3)CN2C(=O)[C@@H](CO)NC1=O.
What is the InChIKey of N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide?
The InChIKey is TYOJVTJUMZPSFH-GULFKOSQSA-N. The full InChI is InChI=1S/C32H46N6O7/c1-18(2)13-24-30(43)37-25(17-39)32(45)38-16-22(34-29(42)21-11-7-8-12-21)14-26(38)31(44)33-19(3)28(41)36-23(15-27(40)35-24)20-9-5-4-6-10-20/h4-6,9-10,18-19,21-26,39H,7-8,11-17H2,1-3H3,(H,33,44)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t19-,22-,23+,24-,25+,26-/m0/s1.
What are the key properties of N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide?
N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide has a molecular weight of 626.76 g/mol, XLogP of 0.04, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide is sourced from PubChem (CID 131911561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).