N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

C31H36ClN5O6S — CID 11467858

IUPACN-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccs1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C31H36ClN5O6S/c1-18(2)15-24(35-31(41)27(19(3)4)36-30(40)26-11-8-14-44-26)28(38)34-25(16-20-9-6-5-7-10-20)29(39)33-23-13-12-21(37(42)43)17-22(23)32/h5-14,17-19,24-25,27H,15-16H2,1-4H3,(H,33,39)(H,34,38)(H,35,41)(H,36,40)/t24-,25-,27-/m0/s1
InChIKeyBOBHTKXBEGQHHJ-KLJDGLGGSA-N
MW642.18 g/mol
LogP4.96
Rot. Bonds14

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 11467858) has the molecular formula C31H36ClN5O6S and a molecular weight of 642.18 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID11467858
Molecular FormulaC31H36ClN5O6S
Molecular Weight642.18 g/mol
Exact Mass641.21
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccs1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C31H36ClN5O6S/c1-18(2)15-24(35-31(41)27(19(3)4)36-30(40)26-11-8-14-44-26)28(38)34-25(16-20-9-6-5-7-10-20)29(39)33-23-13-12-21(37(42)43)17-22(23)32/h5-14,17-19,24-25,27H,15-16H2,1-4H3,(H,33,39)(H,34,38)(H,35,41)(H,36,40)/t24-,25-,27-/m0/s1
InChIKeyBOBHTKXBEGQHHJ-KLJDGLGGSA-N
XLogP4.96
TPSA159.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.18
LogP ≤ 54.96
H-Bond Donors ≤ 54
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'}

Analyze N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 11467858) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)C[C@H](NC(=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-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is BOBHTKXBEGQHHJ-KLJDGLGGSA-N. The full InChI is InChI=1S/C31H36ClN5O6S/c1-18(2)15-24(35-31(41)27(19(3)4)36-30(40)26-11-8-14-44-26)28(38)34-25(16-20-9-6-5-7-10-20)29(39)33-23-13-12-21(37(42)43)17-22(23)32/h5-14,17-19,24-25,27H,15-16H2,1-4H3,(H,33,39)(H,34,38)(H,35,41)(H,36,40)/t24-,25-,27-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 642.18 g/mol, XLogP of 4.96, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11467858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).