N-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide

C32H37ClN4O6S — CID 11445106

IUPACN-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide
SMILESCC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccs1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C32H37ClN4O6S/c1-19(2)15-22(17-27(38)29(20(3)4)36-32(41)28-11-8-14-44-28)30(39)35-26(16-21-9-6-5-7-10-21)31(40)34-25-13-12-23(37(42)43)18-24(25)33/h5-14,18-20,22,26,29H,15-17H2,1-4H3,(H,34,40)(H,35,39)(H,36,41)/t22-,26+,29+/m1/s1
InChIKeyHECKVONBXHOLAH-DVTKYRPYSA-N
MW641.19 g/mol
LogP6.05
Rot. Bonds15

About N-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide

N-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide (PubChem CID 11445106) has the molecular formula C32H37ClN4O6S and a molecular weight of 641.19 g/mol. Its IUPAC name is N-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide
PubChem CID11445106
Molecular FormulaC32H37ClN4O6S
Molecular Weight641.19 g/mol
Exact Mass640.21
IUPAC NameN-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide
SMILESCC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccs1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C32H37ClN4O6S/c1-19(2)15-22(17-27(38)29(20(3)4)36-32(41)28-11-8-14-44-28)30(39)35-26(16-21-9-6-5-7-10-21)31(40)34-25-13-12-23(37(42)43)18-24(25)33/h5-14,18-20,22,26,29H,15-17H2,1-4H3,(H,34,40)(H,35,39)(H,36,41)/t22-,26+,29+/m1/s1
InChIKeyHECKVONBXHOLAH-DVTKYRPYSA-N
XLogP6.05
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.19
LogP ≤ 56.05
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-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide (CID 11445106) is N-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide is CC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccs1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide?
The InChIKey is HECKVONBXHOLAH-DVTKYRPYSA-N. The full InChI is InChI=1S/C32H37ClN4O6S/c1-19(2)15-22(17-27(38)29(20(3)4)36-32(41)28-11-8-14-44-28)30(39)35-26(16-21-9-6-5-7-10-21)31(40)34-25-13-12-23(37(42)43)18-24(25)33/h5-14,18-20,22,26,29H,15-17H2,1-4H3,(H,34,40)(H,35,39)(H,36,41)/t22-,26+,29+/m1/s1.
What are the key properties of N-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide?
N-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide has a molecular weight of 641.19 g/mol, XLogP of 6.05, 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-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11445106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).