4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide

C32H46N6O7 — CID 131906934

IUPAC4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide
SMILESCCc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N[C@H]4CCC[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@@H](C)O)C(=O)N3C2)cc1
InChIInChI=1S/C32H46N6O7/c1-6-19-10-12-20(13-11-19)28(41)34-21-14-24-30(43)33-17(4)27(40)35-23-9-7-8-22(23)29(42)36-25(16(2)3)31(44)37-26(18(5)39)32(45)38(24)15-21/h10-13,16-18,21-26,39H,6-9,14-15H2,1-5H3,(H,33,43)(H,34,41)(H,35,40)(H,36,42)(H,37,44)/t17-,18+,21-,22-,23-,24-,25+,26+/m0/s1
InChIKeyBAENNLBHRXXKKX-BASOFOKJSA-N
MW626.76 g/mol
LogP-0.24
Rot. Bonds5

About 4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide

4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide (PubChem CID 131906934) has the molecular formula C32H46N6O7 and a molecular weight of 626.76 g/mol. Its IUPAC name is 4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide
PubChem CID131906934
Molecular FormulaC32H46N6O7
Molecular Weight626.76 g/mol
Exact Mass626.34
IUPAC Name4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide
SMILESCCc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N[C@H]4CCC[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@@H](C)O)C(=O)N3C2)cc1
InChIInChI=1S/C32H46N6O7/c1-6-19-10-12-20(13-11-19)28(41)34-21-14-24-30(43)33-17(4)27(40)35-23-9-7-8-22(23)29(42)36-25(16(2)3)31(44)37-26(18(5)39)32(45)38(24)15-21/h10-13,16-18,21-26,39H,6-9,14-15H2,1-5H3,(H,33,43)(H,34,41)(H,35,40)(H,36,42)(H,37,44)/t17-,18+,21-,22-,23-,24-,25+,26+/m0/s1
InChIKeyBAENNLBHRXXKKX-BASOFOKJSA-N
XLogP-0.24
TPSA186.04 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 5-0.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide with MolForge

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Related Compounds

N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide
CID 131934387
N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide
CID 131936291
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
(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
(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-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide
CID 131911403
N-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 56860270
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56857464
N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide
CID 56852909
N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide
CID 56859733
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
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methoxybenzamide
CID 56858043

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide?
The IUPAC name of 4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide (CID 131906934) is 4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide.
What is the SMILES notation for 4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide?
The canonical SMILES for 4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide is CCc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N[C@H]4CCC[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@@H](C)O)C(=O)N3C2)cc1.
What is the InChIKey of 4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide?
The InChIKey is BAENNLBHRXXKKX-BASOFOKJSA-N. The full InChI is InChI=1S/C32H46N6O7/c1-6-19-10-12-20(13-11-19)28(41)34-21-14-24-30(43)33-17(4)27(40)35-23-9-7-8-22(23)29(42)36-25(16(2)3)31(44)37-26(18(5)39)32(45)38(24)15-21/h10-13,16-18,21-26,39H,6-9,14-15H2,1-5H3,(H,33,43)(H,34,41)(H,35,40)(H,36,42)(H,37,44)/t17-,18+,21-,22-,23-,24-,25+,26+/m0/s1.
What are the key properties of 4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide?
4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide has a molecular weight of 626.76 g/mol, XLogP of -0.24, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide is sourced from PubChem (CID 131906934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).