(2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid

C38H47N5O7 — CID 135986060

IUPAC(2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N2CCC(C(C)(C)C)(C(C)(C)C)[C@]2(C(=O)O)C(=O)CC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C38H47N5O7/c1-9-19-42(22-24-10-16-29-27(21-24)31(45)41-23(2)40-29)26-13-11-25(12-14-26)32(46)43-20-18-37(35(3,4)5,36(6,7)8)38(43,34(49)50)30(44)17-15-28(39)33(47)48/h1,10-14,16,21,28H,15,17-20,22,39H2,2-8H3,(H,47,48)(H,49,50)(H,40,41,45)/t28-,38+/m0/s1
InChIKeyZUUKEYOLCHQOEG-BYUPDSDESA-N
MW685.82 g/mol
LogP4.38
Rot. Bonds11

About (2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid

(2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 135986060) has the molecular formula C38H47N5O7 and a molecular weight of 685.82 g/mol. Its IUPAC name is (2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID135986060
Molecular FormulaC38H47N5O7
Molecular Weight685.82 g/mol
Exact Mass685.35
IUPAC Name(2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N2CCC(C(C)(C)C)(C(C)(C)C)[C@]2(C(=O)O)C(=O)CC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C38H47N5O7/c1-9-19-42(22-24-10-16-29-27(21-24)31(45)41-23(2)40-29)26-13-11-25(12-14-26)32(46)43-20-18-37(35(3,4)5,36(6,7)8)38(43,34(49)50)30(44)17-15-28(39)33(47)48/h1,10-14,16,21,28H,15,17-20,22,39H2,2-8H3,(H,47,48)(H,49,50)(H,40,41,45)/t28-,38+/m0/s1
InChIKeyZUUKEYOLCHQOEG-BYUPDSDESA-N
XLogP4.38
TPSA186.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.82
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 135531200
N-methyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 135543646
tert-butyl (2S)-5-amino-2-[[(4S)-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 135474534
(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid
CID 136649849
(2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid
CID 135991826
(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid
CID 135474466
2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
CID 135536787
4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide
CID 135674986
[2-methyl-1-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]propyl]phosphonic acid
CID 135407610
(2S)-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 135544370
N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 135603718
N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 147145988

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid (CID 135986060) is (2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N2CCC(C(C)(C)C)(C(C)(C)C)[C@]2(C(=O)O)C(=O)CC[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZUUKEYOLCHQOEG-BYUPDSDESA-N. The full InChI is InChI=1S/C38H47N5O7/c1-9-19-42(22-24-10-16-29-27(21-24)31(45)41-23(2)40-29)26-13-11-25(12-14-26)32(46)43-20-18-37(35(3,4)5,36(6,7)8)38(43,34(49)50)30(44)17-15-28(39)33(47)48/h1,10-14,16,21,28H,15,17-20,22,39H2,2-8H3,(H,47,48)(H,49,50)(H,40,41,45)/t28-,38+/m0/s1.
What are the key properties of (2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid?
(2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 685.82 g/mol, XLogP of 4.38, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-4-amino-4-carboxybutanoyl]-3,3-ditert-butyl-1-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135986060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).