N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide

C34H58N4O7 — CID 142241044

IUPACN-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide
SMILESCCCC[C@H](NC(=O)c1cccc(OC)c1OC)C(=O)NC(CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C
InChIInChI=1S/C34H58N4O7/c1-11-12-15-25(36-32(41)24-14-13-16-29(44-9)30(24)45-10)33(42)37-26(17-20(2)3)28(39)19-23(8)31(40)38-27(18-21(4)5)34(43)35-22(6)7/h13-14,16,20-23,25-28,39H,11-12,15,17-19H2,1-10H3,(H,35,43)(H,36,41)(H,37,42)(H,38,40)/t23-,25+,26?,27+,28+/m1/s1
InChIKeyVJIXZNLHRDYNHS-BKURUMDSSA-N
MW634.86 g/mol
LogP3.97
Rot. Bonds20

About N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide

N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide (PubChem CID 142241044) has the molecular formula C34H58N4O7 and a molecular weight of 634.86 g/mol. Its IUPAC name is N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide
PubChem CID142241044
Molecular FormulaC34H58N4O7
Molecular Weight634.86 g/mol
Exact Mass634.43
IUPAC NameN-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide
SMILESCCCC[C@H](NC(=O)c1cccc(OC)c1OC)C(=O)NC(CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C
InChIInChI=1S/C34H58N4O7/c1-11-12-15-25(36-32(41)24-14-13-16-29(44-9)30(24)45-10)33(42)37-26(17-20(2)3)28(39)19-23(8)31(40)38-27(18-21(4)5)34(43)35-22(6)7/h13-14,16,20-23,25-28,39H,11-12,15,17-19H2,1-10H3,(H,35,43)(H,36,41)(H,37,42)(H,38,40)/t23-,25+,26?,27+,28+/m1/s1
InChIKeyVJIXZNLHRDYNHS-BKURUMDSSA-N
XLogP3.97
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.86
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide with MolForge

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Related Compounds

2,3-dimethoxy-N-[(2R)-4-methylpentan-2-yl]benzamide
CID 837030
N-(2-amino-4-methylpentyl)-2,3-dimethoxybenzamide
CID 107158720
3-[(2,3-dimethoxybenzoyl)amino]butanoic acid
CID 43240642
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
(3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 129463259
N-heptan-2-yl-2-hydroxy-3-methoxybenzamide
CID 60653869
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 55397352
N-[(3R)-3-hydroxy-2-methylbutan-2-yl]-2,3-dimethoxybenzamide
CID 97254551
N-[(3S)-3-hydroxy-2-methylbutan-2-yl]-2,3-dimethoxybenzamide
CID 97254550
2,3-dimethoxy-N-sulfanylbenzamide
CID 71771535
N-[1-(1-aminohexan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 119667424
(4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide
CID 20786756

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide (CID 142241044) is N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide is CCCC[C@H](NC(=O)c1cccc(OC)c1OC)C(=O)NC(CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C.
What is the InChIKey of N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide?
The InChIKey is VJIXZNLHRDYNHS-BKURUMDSSA-N. The full InChI is InChI=1S/C34H58N4O7/c1-11-12-15-25(36-32(41)24-14-13-16-29(44-9)30(24)45-10)33(42)37-26(17-20(2)3)28(39)19-23(8)31(40)38-27(18-21(4)5)34(43)35-22(6)7/h13-14,16,20-23,25-28,39H,11-12,15,17-19H2,1-10H3,(H,35,43)(H,36,41)(H,37,42)(H,38,40)/t23-,25+,26?,27+,28+/m1/s1.
What are the key properties of N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide?
N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide has a molecular weight of 634.86 g/mol, XLogP of 3.97, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxohexan-2-yl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 142241044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).