4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid

C30H33N5O10S — CID 166628435

IUPAC4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)c([N+](=O)[O-])c3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C30H33N5O10S/c1-16(36)34-11-5-8-24(34)27(38)31-22-13-45-30(42)19-7-4-6-18(17-9-10-20(29(40)41)25(12-17)35(43)44)21(19)14-46-15-23(32-26(22)37)28(39)33(2)3/h4,6-7,9-10,12,22-24H,5,8,11,13-15H2,1-3H3,(H,31,38)(H,32,37)(H,40,41)/t22-,23-,24+/m1/s1
InChIKeyKTMPSBMDNMYFSG-SMIHKQSGSA-N
MW655.69 g/mol
LogP1.43
Rot. Bonds6

About 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid

4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid (PubChem CID 166628435) has the molecular formula C30H33N5O10S and a molecular weight of 655.69 g/mol. Its IUPAC name is 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid
PubChem CID166628435
Molecular FormulaC30H33N5O10S
Molecular Weight655.69 g/mol
Exact Mass655.19
IUPAC Name4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)c([N+](=O)[O-])c3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C30H33N5O10S/c1-16(36)34-11-5-8-24(34)27(38)31-22-13-45-30(42)19-7-4-6-18(17-9-10-20(29(40)41)25(12-17)35(43)44)21(19)14-46-15-23(32-26(22)37)28(39)33(2)3/h4,6-7,9-10,12,22-24H,5,8,11,13-15H2,1-3H3,(H,31,38)(H,32,37)(H,40,41)/t22-,23-,24+/m1/s1
InChIKeyKTMPSBMDNMYFSG-SMIHKQSGSA-N
XLogP1.43
TPSA205.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.69
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Keap1-Nrf2-IN-6
CID 162678570
4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid
CID 166625287
(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
CID 166629986
1-[N-(2-Carboxy-6-nitrobenzoyl)-L-alanyl]-L-proline, phenylmethyl ester
CID 131713563

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid?
The IUPAC name of 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid (CID 166628435) is 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid?
The canonical SMILES for 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)c([N+](=O)[O-])c3)c2CSC[C@H](C(=O)N(C)C)NC1=O.
What is the InChIKey of 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid?
The InChIKey is KTMPSBMDNMYFSG-SMIHKQSGSA-N. The full InChI is InChI=1S/C30H33N5O10S/c1-16(36)34-11-5-8-24(34)27(38)31-22-13-45-30(42)19-7-4-6-18(17-9-10-20(29(40)41)25(12-17)35(43)44)21(19)14-46-15-23(32-26(22)37)28(39)33(2)3/h4,6-7,9-10,12,22-24H,5,8,11,13-15H2,1-3H3,(H,31,38)(H,32,37)(H,40,41)/t22-,23-,24+/m1/s1.
What are the key properties of 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid?
4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid has a molecular weight of 655.69 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid is sourced from PubChem (CID 166628435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).