(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid

C27H28FN5O7S — CID 135406620

IUPAC(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)NS(C)(=O)=O)C(=O)O)c(F)c1
InChIInChI=1S/C27H28FN5O7S/c1-5-10-33(14-17-12-20-23(11-15(17)2)29-16(3)30-26(20)36)18-6-7-19(21(28)13-18)25(35)31-22(27(37)38)8-9-24(34)32-41(4,39)40/h1,6-7,11-13,22H,8-10,14H2,2-4H3,(H,31,35)(H,32,34)(H,37,38)(H,29,30,36)/t22-/m0/s1
InChIKeyHZGMFHCOLNGAEO-QFIPXVFZSA-N
MW585.61 g/mol
LogP1.36
Rot. Bonds11

About (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid

(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid (PubChem CID 135406620) has the molecular formula C27H28FN5O7S and a molecular weight of 585.61 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid
PubChem CID135406620
Molecular FormulaC27H28FN5O7S
Molecular Weight585.61 g/mol
Exact Mass585.17
IUPAC Name(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)NS(C)(=O)=O)C(=O)O)c(F)c1
InChIInChI=1S/C27H28FN5O7S/c1-5-10-33(14-17-12-20-23(11-15(17)2)29-16(3)30-26(20)36)18-6-7-19(21(28)13-18)25(35)31-22(27(37)38)8-9-24(34)32-41(4,39)40/h1,6-7,11-13,22H,8-10,14H2,2-4H3,(H,31,35)(H,32,34)(H,37,38)(H,29,30,36)/t22-/m0/s1
InChIKeyHZGMFHCOLNGAEO-QFIPXVFZSA-N
XLogP1.36
TPSA178.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid (CID 135406620) is (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)NS(C)(=O)=O)C(=O)O)c(F)c1.
What is the InChIKey of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid?
The InChIKey is HZGMFHCOLNGAEO-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28FN5O7S/c1-5-10-33(14-17-12-20-23(11-15(17)2)29-16(3)30-26(20)36)18-6-7-19(21(28)13-18)25(35)31-22(27(37)38)8-9-24(34)32-41(4,39)40/h1,6-7,11-13,22H,8-10,14H2,2-4H3,(H,31,35)(H,32,34)(H,37,38)(H,29,30,36)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid?
(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid has a molecular weight of 585.61 g/mol, XLogP of 1.36, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(methanesulfonamido)-5-oxopentanoic acid is sourced from PubChem (CID 135406620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).