(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide

C27H41N7O8 — CID 132513237

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O)C(C)C
InChIInChI=1S/C27H41N7O8/c1-5-15(4)22(28)26(39)30-13-21(36)33-10-6-7-18(33)25(38)32-23(14(2)3)27(40)31-17(24(29)37)11-16-8-9-20(35)19(12-16)34(41)42/h8-9,12,14-15,17-18,22-23,35H,5-7,10-11,13,28H2,1-4H3,(H2,29,37)(H,30,39)(H,31,40)(H,32,38)/t15-,17-,18-,22-,23-/m0/s1
InChIKeyRKFJIFFBTNLLBH-NJFASDTFSA-N
MW591.67 g/mol
LogP-0.57
Rot. Bonds14

About (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 132513237) has the molecular formula C27H41N7O8 and a molecular weight of 591.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID132513237
Molecular FormulaC27H41N7O8
Molecular Weight591.67 g/mol
Exact Mass591.30
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O)C(C)C
InChIInChI=1S/C27H41N7O8/c1-5-15(4)22(28)26(39)30-13-21(36)33-10-6-7-18(33)25(38)32-23(14(2)3)27(40)31-17(24(29)37)11-16-8-9-20(35)19(12-16)34(41)42/h8-9,12,14-15,17-18,22-23,35H,5-7,10-11,13,28H2,1-4H3,(H2,29,37)(H,30,39)(H,31,40)(H,32,38)/t15-,17-,18-,22-,23-/m0/s1
InChIKeyRKFJIFFBTNLLBH-NJFASDTFSA-N
XLogP-0.57
TPSA240.09 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 5-0.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 22701815
1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 119042843
(2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10209743
(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 23651444
2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18235648
(2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10280651
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 70354845
methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate
CID 163199667
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 71358359
4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 5493632
(2S)-1-acetyl-N-[2-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 10127616
2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 22610881

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 132513237) is (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is RKFJIFFBTNLLBH-NJFASDTFSA-N. The full InChI is InChI=1S/C27H41N7O8/c1-5-15(4)22(28)26(39)30-13-21(36)33-10-6-7-18(33)25(38)32-23(14(2)3)27(40)31-17(24(29)37)11-16-8-9-20(35)19(12-16)34(41)42/h8-9,12,14-15,17-18,22-23,35H,5-7,10-11,13,28H2,1-4H3,(H2,29,37)(H,30,39)(H,31,40)(H,32,38)/t15-,17-,18-,22-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 591.67 g/mol, XLogP of -0.57, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 132513237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).