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

C29H31N5O8S — CID 155515893

IUPAC(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(3-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc1
InChIInChI=1S/C29H31N5O8S/c1-31(22-11-13-24(42-2)14-12-22)29(37)26(17-21-7-4-3-5-8-21)30-27(35)19-32-15-16-33(20-28(32)36)43(40,41)25-10-6-9-23(18-25)34(38)39/h3-14,18,26H,15-17,19-20H2,1-2H3,(H,30,35)/t26-/m0/s1
InChIKeyCUVSYFOVWHWKQG-SANMLTNESA-N
MW609.66 g/mol
LogP1.83
Rot. Bonds11

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

(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(3-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide (PubChem CID 155515893) 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-(3-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(3-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
PubChem CID155515893
Molecular FormulaC29H31N5O8S
Molecular Weight609.66 g/mol
Exact Mass609.19
IUPAC Name(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(3-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc1
InChIInChI=1S/C29H31N5O8S/c1-31(22-11-13-24(42-2)14-12-22)29(37)26(17-21-7-4-3-5-8-21)30-27(35)19-32-15-16-33(20-28(32)36)43(40,41)25-10-6-9-23(18-25)34(38)39/h3-14,18,26H,15-17,19-20H2,1-2H3,(H,30,35)/t26-/m0/s1
InChIKeyCUVSYFOVWHWKQG-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(3-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(3-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide (CID 155515893) is (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(3-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-(3-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(3-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)c3cccc([N+](=O)[O-])c3)CC2=O)cc1.
What is the InChIKey of (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(3-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is CUVSYFOVWHWKQG-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N5O8S/c1-31(22-11-13-24(42-2)14-12-22)29(37)26(17-21-7-4-3-5-8-21)30-27(35)19-32-15-16-33(20-28(32)36)43(40,41)25-10-6-9-23(18-25)34(38)39/h3-14,18,26H,15-17,19-20H2,1-2H3,(H,30,35)/t26-/m0/s1.
What are the key properties of (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(3-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide?
(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(3-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-(3-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 155515893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).