(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide

C35H43N3O6 — CID 75492205

IUPAC(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCCc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C35H43N3O6/c1-21(2)18-29(35(41)36-17-16-23-10-8-7-9-11-23)38-28-15-13-25-26(20-30(28)40)27(37-22(3)39)14-12-24-19-31(42-4)33(43-5)34(44-6)32(24)25/h7-11,13,15,19-21,27,29H,12,14,16-18H2,1-6H3,(H,36,41)(H,37,39)(H,38,40)/t27-,29-/m0/s1
InChIKeyRVOMZHXUSVNFSQ-YTMVLYRLSA-N
MW601.74 g/mol
LogP5.05
Rot. Bonds12

About (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide (PubChem CID 75492205) has the molecular formula C35H43N3O6 and a molecular weight of 601.74 g/mol. Its IUPAC name is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide
PubChem CID75492205
Molecular FormulaC35H43N3O6
Molecular Weight601.74 g/mol
Exact Mass601.32
IUPAC Name(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCCc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C35H43N3O6/c1-21(2)18-29(35(41)36-17-16-23-10-8-7-9-11-23)38-28-15-13-25-26(20-30(28)40)27(37-22(3)39)14-12-24-19-31(42-4)33(43-5)34(44-6)32(24)25/h7-11,13,15,19-21,27,29H,12,14,16-18H2,1-6H3,(H,36,41)(H,37,39)(H,38,40)/t27-,29-/m0/s1
InChIKeyRVOMZHXUSVNFSQ-YTMVLYRLSA-N
XLogP5.05
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124862628
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide
CID 75492454
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 75491535
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 75491950
(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 124861951
2-[1-[[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]methyl]cyclohexyl]acetic acid
CID 122169613
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methyl-N-pyridin-4-ylpentanamide
CID 163081356
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-3-methylpentanamide
CID 162919435
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylpentanamide
CID 98885533
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methoxyphenyl)ethyl]-3-methylpentanamide
CID 75492594
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3-methylbutyl)-4-methylsulfanylbutanamide
CID 124864419
2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]amino]acetic acid
CID 110206806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide?
The IUPAC name of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide (CID 75492205) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide.
What is the SMILES notation for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide?
The canonical SMILES for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCCc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide?
The InChIKey is RVOMZHXUSVNFSQ-YTMVLYRLSA-N. The full InChI is InChI=1S/C35H43N3O6/c1-21(2)18-29(35(41)36-17-16-23-10-8-7-9-11-23)38-28-15-13-25-26(20-30(28)40)27(37-22(3)39)14-12-24-19-31(42-4)33(43-5)34(44-6)32(24)25/h7-11,13,15,19-21,27,29H,12,14,16-18H2,1-6H3,(H,36,41)(H,37,39)(H,38,40)/t27-,29-/m0/s1.
What are the key properties of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide?
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide has a molecular weight of 601.74 g/mol, XLogP of 5.05, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide is sourced from PubChem (CID 75492205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).