(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C38H55BN6O14 — CID 67573091

IUPAC(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N(C(=O)CCC(=O)O)[C@H](C(=O)N1CCC[C@H]1C(=O)NC=CCCB(O)O)C(C)(C)C
InChIInChI=1S/C38H55BN6O14/c1-22-10-5-6-11-23(22)20-26(43-34(54)25(13-15-29(47)48)42-33(53)24(40)21-31(51)52)36(56)45(28(46)14-16-30(49)50)32(38(2,3)4)37(57)44-19-9-12-27(44)35(55)41-18-8-7-17-39(58)59/h5-6,8,10-11,18,24-27,32,58-59H,7,9,12-17,19-21,40H2,1-4H3,(H,41,55)(H,42,53)(H,43,54)(H,47,48)(H,49,50)(H,51,52)/t24-,25-,26-,27-,32+/m0/s1
InChIKeyYJBAQHDOLMNGIW-QFQWMCLKSA-N
MW830.70 g/mol
LogP-0.71
Rot. Bonds22

About (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 67573091) has the molecular formula C38H55BN6O14 and a molecular weight of 830.70 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID67573091
Molecular FormulaC38H55BN6O14
Molecular Weight830.70 g/mol
Exact Mass830.39
IUPAC Name(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N(C(=O)CCC(=O)O)[C@H](C(=O)N1CCC[C@H]1C(=O)NC=CCCB(O)O)C(C)(C)C
InChIInChI=1S/C38H55BN6O14/c1-22-10-5-6-11-23(22)20-26(43-34(54)25(13-15-29(47)48)42-33(53)24(40)21-31(51)52)36(56)45(28(46)14-16-30(49)50)32(38(2,3)4)37(57)44-19-9-12-27(44)35(55)41-18-8-7-17-39(58)59/h5-6,8,10-11,18,24-27,32,58-59H,7,9,12-17,19-21,40H2,1-4H3,(H,41,55)(H,42,53)(H,43,54)(H,47,48)(H,49,50)(H,51,52)/t24-,25-,26-,27-,32+/m0/s1
InChIKeyYJBAQHDOLMNGIW-QFQWMCLKSA-N
XLogP-0.71
TPSA323.37 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.70
LogP ≤ 5-0.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2R)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175742239
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 56833095
(4S)-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175727532
3-amino-4-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251982
4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698072
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18248893
4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18616075
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 16737287
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455469
4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 19999231
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 71727918
2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18247986

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 67573091) is (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N(C(=O)CCC(=O)O)[C@H](C(=O)N1CCC[C@H]1C(=O)NC=CCCB(O)O)C(C)(C)C.
What is the InChIKey of (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is YJBAQHDOLMNGIW-QFQWMCLKSA-N. The full InChI is InChI=1S/C38H55BN6O14/c1-22-10-5-6-11-23(22)20-26(43-34(54)25(13-15-29(47)48)42-33(53)24(40)21-31(51)52)36(56)45(28(46)14-16-30(49)50)32(38(2,3)4)37(57)44-19-9-12-27(44)35(55)41-18-8-7-17-39(58)59/h5-6,8,10-11,18,24-27,32,58-59H,7,9,12-17,19-21,40H2,1-4H3,(H,41,55)(H,42,53)(H,43,54)(H,47,48)(H,49,50)(H,51,52)/t24-,25-,26-,27-,32+/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 830.70 g/mol, XLogP of -0.71, 22 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-(4-boronobut-1-enylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(3-carboxypropanoyl)amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67573091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).