3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid

C23H23N3O8 — CID 131713563

IUPAC3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-])C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H23N3O8/c1-14(24-20(27)19-16(22(29)30)9-5-10-17(19)26(32)33)21(28)25-12-6-11-18(25)23(31)34-13-15-7-3-2-4-8-15/h2-5,7-10,14,18H,6,11-13H2,1H3,(H,24,27)(H,29,30)/t14-,18-/m0/s1
InChIKeyPTOFEYKSDMQJBX-KSSFIOAISA-N
MW469.45 g/mol
LogP2.15
Rot. Bonds8

About 3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid

3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid (PubChem CID 131713563) has the molecular formula C23H23N3O8 and a molecular weight of 469.45 g/mol. Its IUPAC name is 3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid
PubChem CID131713563
Molecular FormulaC23H23N3O8
Molecular Weight469.45 g/mol
Exact Mass469.15
IUPAC Name3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-])C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H23N3O8/c1-14(24-20(27)19-16(22(29)30)9-5-10-17(19)26(32)33)21(28)25-12-6-11-18(25)23(31)34-13-15-7-3-2-4-8-15/h2-5,7-10,14,18H,6,11-13H2,1H3,(H,24,27)(H,29,30)/t14-,18-/m0/s1
InChIKeyPTOFEYKSDMQJBX-KSSFIOAISA-N
XLogP2.15
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
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'}

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Related Compounds

Benzyl 1-(2-nitrobenzoyl)prolinate
CID 2966812
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
2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 153353291
2-[[(E,2S)-1-[[(2S)-1-[(2S,4S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 153353319
3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]-4-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 146197601
2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 147881890
2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 153353261
2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 153353283
2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 153353292
2-[[(E,2S)-1-[[(2S)-1-[(4S)-4-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-1,3-oxazolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 153353314
2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 153353351
2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-oxopyrrolidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 153353435

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid (CID 131713563) is 3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid is C[C@H](NC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-])C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid?
The InChIKey is PTOFEYKSDMQJBX-KSSFIOAISA-N. The full InChI is InChI=1S/C23H23N3O8/c1-14(24-20(27)19-16(22(29)30)9-5-10-17(19)26(32)33)21(28)25-12-6-11-18(25)23(31)34-13-15-7-3-2-4-8-15/h2-5,7-10,14,18H,6,11-13H2,1H3,(H,24,27)(H,29,30)/t14-,18-/m0/s1.
What are the key properties of 3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid?
3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid has a molecular weight of 469.45 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 131713563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).