(2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C34H48N6O8 — CID 142056949

IUPAC(2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C(O)NCCCC(NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(O)OCc1ccccc1
InChIInChI=1S/C34H48N6O8/c1-34(2,38(3)30(42)24-15-17-25(18-16-24)40(46)47)33(45)36-20-8-13-27(37-29(41)26-12-7-19-35-26)31(43)39-21-9-14-28(39)32(44)48-22-23-10-5-4-6-11-23/h4-6,10-11,15-18,26-28,32-33,35-36,44-45H,7-9,12-14,19-22H2,1-3H3,(H,37,41)/t26-,27?,28-,32?,33?/m0/s1
InChIKeyXPFHFMWTQMVWNQ-WRHXSQQYSA-N
MW668.79 g/mol
LogP1.90
Rot. Bonds16

About (2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 142056949) has the molecular formula C34H48N6O8 and a molecular weight of 668.79 g/mol. Its IUPAC name is (2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID142056949
Molecular FormulaC34H48N6O8
Molecular Weight668.79 g/mol
Exact Mass668.35
IUPAC Name(2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C(O)NCCCC(NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(O)OCc1ccccc1
InChIInChI=1S/C34H48N6O8/c1-34(2,38(3)30(42)24-15-17-25(18-16-24)40(46)47)33(45)36-20-8-13-27(37-29(41)26-12-7-19-35-26)31(43)39-21-9-14-28(39)32(44)48-22-23-10-5-4-6-11-23/h4-6,10-11,15-18,26-28,32-33,35-36,44-45H,7-9,12-14,19-22H2,1-3H3,(H,37,41)/t26-,27?,28-,32?,33?/m0/s1
InChIKeyXPFHFMWTQMVWNQ-WRHXSQQYSA-N
XLogP1.90
TPSA186.61 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.79
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate
CID 54063601
1-[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 18223665
benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 57353963
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 78224563
benzyl (4R)-5-amino-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoate
CID 22814959
methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 156628376
tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
CID 10643197
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 24875551
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 161304880
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175742301

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 142056949) is (2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CN(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C(O)NCCCC(NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(O)OCc1ccccc1.
What is the InChIKey of (2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is XPFHFMWTQMVWNQ-WRHXSQQYSA-N. The full InChI is InChI=1S/C34H48N6O8/c1-34(2,38(3)30(42)24-15-17-25(18-16-24)40(46)47)33(45)36-20-8-13-27(37-29(41)26-12-7-19-35-26)31(43)39-21-9-14-28(39)32(44)48-22-23-10-5-4-6-11-23/h4-6,10-11,15-18,26-28,32-33,35-36,44-45H,7-9,12-14,19-22H2,1-3H3,(H,37,41)/t26-,27?,28-,32?,33?/m0/s1.
What are the key properties of (2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 668.79 g/mol, XLogP of 1.90, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142056949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).