(2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C32H35N5O13 — CID 89396302

IUPAC(2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(CC(=O)N([C@@H](C)C(=O)N3CCC[C@H]3C(=O)O)[C@@H](CCCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C32H35N5O13/c1-18(30(40)34-13-5-7-24(34)31(41)42)35(28(38)14-19-15-29(39)50-27-17-21(49-2)9-10-22(19)27)25(32(43)44)6-3-4-12-33-23-11-8-20(36(45)46)16-26(23)37(47)48/h8-11,15-18,24-25,33H,3-7,12-14H2,1-2H3,(H,41,42)(H,43,44)/t18-,24-,25-/m0/s1
InChIKeyGSVRSSLZNMMSNR-WDNCENIBSA-N
MW697.65 g/mol
LogP3.19
Rot. Bonds16

About (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 89396302) has the molecular formula C32H35N5O13 and a molecular weight of 697.65 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID89396302
Molecular FormulaC32H35N5O13
Molecular Weight697.65 g/mol
Exact Mass697.22
IUPAC Name(2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(CC(=O)N([C@@H](C)C(=O)N3CCC[C@H]3C(=O)O)[C@@H](CCCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C32H35N5O13/c1-18(30(40)34-13-5-7-24(34)31(41)42)35(28(38)14-19-15-29(39)50-27-17-21(49-2)9-10-22(19)27)25(32(43)44)6-3-4-12-33-23-11-8-20(36(45)46)16-26(23)37(47)48/h8-11,15-18,24-25,33H,3-7,12-14H2,1-2H3,(H,41,42)(H,43,44)/t18-,24-,25-/m0/s1
InChIKeyGSVRSSLZNMMSNR-WDNCENIBSA-N
XLogP3.19
TPSA252.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.65
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

[1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium
CID 102090636
(2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid
CID 87830343
acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide
CID 171666695
N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 155885730
4-[2-[[2-[[2-[[4-amino-2-[[2-[[4-carboxy-2-[[3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-[[1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 171369912
3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 165412972
(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 71464412
7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8590683
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]oxy-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 169450297
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione
CID 4546029

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 89396302) is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is COc1ccc2c(CC(=O)N([C@@H](C)C(=O)N3CCC[C@H]3C(=O)O)[C@@H](CCCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)O)cc(=O)oc2c1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GSVRSSLZNMMSNR-WDNCENIBSA-N. The full InChI is InChI=1S/C32H35N5O13/c1-18(30(40)34-13-5-7-24(34)31(41)42)35(28(38)14-19-15-29(39)50-27-17-21(49-2)9-10-22(19)27)25(32(43)44)6-3-4-12-33-23-11-8-20(36(45)46)16-26(23)37(47)48/h8-11,15-18,24-25,33H,3-7,12-14H2,1-2H3,(H,41,42)(H,43,44)/t18-,24-,25-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 697.65 g/mol, XLogP of 3.19, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-5-(2,4-dinitroanilino)pentyl]-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 89396302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).