2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide

C32H39N5O7S — CID 163095116

IUPAC2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide
SMILESCCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(CC(N)=O)cs1
InChIInChI=1S/C32H39N5O7S/c1-7-16(2)28(31(41)37-32-35-19(15-45-32)13-26(33)40)36-23-11-9-20-21(14-24(23)39)22(34-17(3)38)10-8-18-12-25(42-4)29(43-5)30(44-6)27(18)20/h9,11-12,14-16,22,28H,7-8,10,13H2,1-6H3,(H2,33,40)(H,34,38)(H,36,39)(H,35,37,41)
InChIKeyLEOZRPADIDTIEG-UHFFFAOYSA-N
MW637.76 g/mol
LogP3.81
Rot. Bonds12

About 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide (PubChem CID 163095116) has the molecular formula C32H39N5O7S and a molecular weight of 637.76 g/mol. Its IUPAC name is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide
PubChem CID163095116
Molecular FormulaC32H39N5O7S
Molecular Weight637.76 g/mol
Exact Mass637.26
IUPAC Name2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide
SMILESCCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(CC(N)=O)cs1
InChIInChI=1S/C32H39N5O7S/c1-7-16(2)28(31(41)37-32-35-19(15-45-32)13-26(33)40)36-23-11-9-20-21(14-24(23)39)22(34-17(3)38)10-8-18-12-25(42-4)29(43-5)30(44-6)27(18)20/h9,11-12,14-16,22,28H,7-8,10,13H2,1-6H3,(H2,33,40)(H,34,38)(H,36,39)(H,35,37,41)
InChIKeyLEOZRPADIDTIEG-UHFFFAOYSA-N
XLogP3.81
TPSA170.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.76
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 110207181
ethyl 2-[2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 75491564
(2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(1,3-thiazol-2-yl)pentanamide
CID 124863878
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide
CID 110209817
(2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide
CID 124862547
ethyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 163093186
(2S,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide
CID 75492495
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(3,4,5-trimethoxyphenyl)pentanamide
CID 110209957
(2R,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
CID 124868530
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-cyclopropyl-3-methylpentanamide
CID 110210106
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 75492045
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoic acid
CID 71827396

Frequently Asked Questions

What is the IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide?
The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide (CID 163095116) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide.
What is the SMILES notation for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide?
The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide is CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(CC(N)=O)cs1.
What is the InChIKey of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide?
The InChIKey is LEOZRPADIDTIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O7S/c1-7-16(2)28(31(41)37-32-35-19(15-45-32)13-26(33)40)36-23-11-9-20-21(14-24(23)39)22(34-17(3)38)10-8-18-12-25(42-4)29(43-5)30(44-6)27(18)20/h9,11-12,14-16,22,28H,7-8,10,13H2,1-6H3,(H2,33,40)(H,34,38)(H,36,39)(H,35,37,41).
What are the key properties of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide?
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide has a molecular weight of 637.76 g/mol, XLogP of 3.81, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide is sourced from PubChem (CID 163095116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).