(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide

C29H31N5O8S — CID 155560913

IUPAC(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIInChI=1S/C29H31N5O8S/c1-31(22-8-12-24(42-2)13-9-22)29(37)26(18-21-6-4-3-5-7-21)30-27(35)19-32-16-17-33(20-28(32)36)43(40,41)25-14-10-23(11-15-25)34(38)39/h3-15,26H,16-20H2,1-2H3,(H,30,35)/t26-/m0/s1
InChIKeyHFCNJHUYLSBJBB-SANMLTNESA-N
MW609.66 g/mol
LogP1.83
Rot. Bonds11

About (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide

(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide (PubChem CID 155560913) has the molecular formula C29H31N5O8S and a molecular weight of 609.66 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
PubChem CID155560913
Molecular FormulaC29H31N5O8S
Molecular Weight609.66 g/mol
Exact Mass609.19
IUPAC Name(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIInChI=1S/C29H31N5O8S/c1-31(22-8-12-24(42-2)13-9-22)29(37)26(18-21-6-4-3-5-7-21)30-27(35)19-32-16-17-33(20-28(32)36)43(40,41)25-14-10-23(11-15-25)34(38)39/h3-15,26H,16-20H2,1-2H3,(H,30,35)/t26-/m0/s1
InChIKeyHFCNJHUYLSBJBB-SANMLTNESA-N
XLogP1.83
TPSA159.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.66
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide (CID 155560913) is (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1.
What is the InChIKey of (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is HFCNJHUYLSBJBB-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N5O8S/c1-31(22-8-12-24(42-2)13-9-22)29(37)26(18-21-6-4-3-5-7-21)30-27(35)19-32-16-17-33(20-28(32)36)43(40,41)25-14-10-23(11-15-25)34(38)39/h3-15,26H,16-20H2,1-2H3,(H,30,35)/t26-/m0/s1.
What are the key properties of (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide?
(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 609.66 g/mol, XLogP of 1.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 155560913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).