N-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide

C31H38FN5O5S — CID 54580680

IUPACN-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide
SMILESCC(C)CN(CC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNCc1cccc(F)c1)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C31H38FN5O5S/c1-22(2)20-37(43(41,42)27-13-7-12-26(33)16-27)21-29(38)28(15-23-8-4-3-5-9-23)36-31(40)19-35-30(39)18-34-17-24-10-6-11-25(32)14-24/h3-14,16,22,28,34H,15,17-21,33H2,1-2H3,(H,35,39)(H,36,40)/t28-/m1/s1
InChIKeyDBWUSXVEYWGDPK-MUUNZHRXSA-N
MW611.74 g/mol
LogP2.26
Rot. Bonds16

About N-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide

N-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide (PubChem CID 54580680) has the molecular formula C31H38FN5O5S and a molecular weight of 611.74 g/mol. Its IUPAC name is N-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide.

Molecular Properties

Compound NameN-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide
PubChem CID54580680
Molecular FormulaC31H38FN5O5S
Molecular Weight611.74 g/mol
Exact Mass611.26
IUPAC NameN-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide
SMILESCC(C)CN(CC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNCc1cccc(F)c1)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C31H38FN5O5S/c1-22(2)20-37(43(41,42)27-13-7-12-26(33)16-27)21-29(38)28(15-23-8-4-3-5-9-23)36-31(40)19-35-30(39)18-34-17-24-10-6-11-25(32)14-24/h3-14,16,22,28,34H,15,17-21,33H2,1-2H3,(H,35,39)(H,36,40)/t28-/m1/s1
InChIKeyDBWUSXVEYWGDPK-MUUNZHRXSA-N
XLogP2.26
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.74
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide?
The IUPAC name of N-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide (CID 54580680) is N-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide.
What is the SMILES notation for N-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide?
The canonical SMILES for N-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide is CC(C)CN(CC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNCc1cccc(F)c1)S(=O)(=O)c1cccc(N)c1.
What is the InChIKey of N-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide?
The InChIKey is DBWUSXVEYWGDPK-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H38FN5O5S/c1-22(2)20-37(43(41,42)27-13-7-12-26(33)16-27)21-29(38)28(15-23-8-4-3-5-9-23)36-31(40)19-35-30(39)18-34-17-24-10-6-11-25(32)14-24/h3-14,16,22,28,34H,15,17-21,33H2,1-2H3,(H,35,39)(H,36,40)/t28-/m1/s1.
What are the key properties of N-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide?
N-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide has a molecular weight of 611.74 g/mol, XLogP of 2.26, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide is sourced from PubChem (CID 54580680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).