N-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide

C35H35ClN4O6S — CID 11342869

IUPACN-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C35H35ClN4O6S/c1-22(2)32(39-35(44)31-14-9-17-47-31)30(41)20-25(18-23-10-5-3-6-11-23)33(42)38-29(19-24-12-7-4-8-13-24)34(43)37-28-16-15-26(40(45)46)21-27(28)36/h3-17,21-22,25,29,32H,18-20H2,1-2H3,(H,37,43)(H,38,42)(H,39,44)/t25-,29+,32+/m1/s1
InChIKeyOBVUQVUWQWHMBD-ISXOHIFFSA-N
MW675.21 g/mol
LogP6.25
Rot. Bonds15

About N-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide

N-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide (PubChem CID 11342869) has the molecular formula C35H35ClN4O6S and a molecular weight of 675.21 g/mol. Its IUPAC name is N-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide
PubChem CID11342869
Molecular FormulaC35H35ClN4O6S
Molecular Weight675.21 g/mol
Exact Mass674.20
IUPAC NameN-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C35H35ClN4O6S/c1-22(2)32(39-35(44)31-14-9-17-47-31)30(41)20-25(18-23-10-5-3-6-11-23)33(42)38-29(19-24-12-7-4-8-13-24)34(43)37-28-16-15-26(40(45)46)21-27(28)36/h3-17,21-22,25,29,32H,18-20H2,1-2H3,(H,37,43)(H,38,42)(H,39,44)/t25-,29+,32+/m1/s1
InChIKeyOBVUQVUWQWHMBD-ISXOHIFFSA-N
XLogP6.25
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.21
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide (CID 11342869) is N-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide is CC(C)[C@H](NC(=O)c1cccs1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide?
The InChIKey is OBVUQVUWQWHMBD-ISXOHIFFSA-N. The full InChI is InChI=1S/C35H35ClN4O6S/c1-22(2)32(39-35(44)31-14-9-17-47-31)30(41)20-25(18-23-10-5-3-6-11-23)33(42)38-29(19-24-12-7-4-8-13-24)34(43)37-28-16-15-26(40(45)46)21-27(28)36/h3-17,21-22,25,29,32H,18-20H2,1-2H3,(H,37,43)(H,38,42)(H,39,44)/t25-,29+,32+/m1/s1.
What are the key properties of N-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide?
N-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide has a molecular weight of 675.21 g/mol, XLogP of 6.25, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11342869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).