(2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid

C33H36ClN9O4S — CID 165051065

IUPAC(2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NCCC[C@H](CC(=O)c2ccc(NCc3ccc4nc(N)nc(N)c4c3Cl)s2)C(=O)O)c(C2=NCN=N2)c1
InChIInChI=1S/C33H36ClN9O4S/c1-33(2,3)19-7-8-20(21(14-19)29-39-16-40-43-29)30(45)37-12-4-5-17(31(46)47)13-23(44)24-10-11-25(48-24)38-15-18-6-9-22-26(27(18)34)28(35)42-32(36)41-22/h6-11,14,17,38H,4-5,12-13,15-16H2,1-3H3,(H,37,45)(H,46,47)(H4,35,36,41,42)/t17-/m1/s1
InChIKeyPQYRKBHWZMATBO-QGZVFWFLSA-N
MW690.23 g/mol
LogP6.07
Rot. Bonds13

About (2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid

(2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid (PubChem CID 165051065) has the molecular formula C33H36ClN9O4S and a molecular weight of 690.23 g/mol. Its IUPAC name is (2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid
PubChem CID165051065
Molecular FormulaC33H36ClN9O4S
Molecular Weight690.23 g/mol
Exact Mass689.23
IUPAC Name(2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NCCC[C@H](CC(=O)c2ccc(NCc3ccc4nc(N)nc(N)c4c3Cl)s2)C(=O)O)c(C2=NCN=N2)c1
InChIInChI=1S/C33H36ClN9O4S/c1-33(2,3)19-7-8-20(21(14-19)29-39-16-40-43-29)30(45)37-12-4-5-17(31(46)47)13-23(44)24-10-11-25(48-24)38-15-18-6-9-22-26(27(18)34)28(35)42-32(36)41-22/h6-11,14,17,38H,4-5,12-13,15-16H2,1-3H3,(H,37,45)(H,46,47)(H4,35,36,41,42)/t17-/m1/s1
InChIKeyPQYRKBHWZMATBO-QGZVFWFLSA-N
XLogP6.07
TPSA210.40 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.23
LogP ≤ 56.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid?
The IUPAC name of (2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid (CID 165051065) is (2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid.
What is the SMILES notation for (2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid?
The canonical SMILES for (2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid is CC(C)(C)c1ccc(C(=O)NCCC[C@H](CC(=O)c2ccc(NCc3ccc4nc(N)nc(N)c4c3Cl)s2)C(=O)O)c(C2=NCN=N2)c1.
What is the InChIKey of (2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid?
The InChIKey is PQYRKBHWZMATBO-QGZVFWFLSA-N. The full InChI is InChI=1S/C33H36ClN9O4S/c1-33(2,3)19-7-8-20(21(14-19)29-39-16-40-43-29)30(45)37-12-4-5-17(31(46)47)13-23(44)24-10-11-25(48-24)38-15-18-6-9-22-26(27(18)34)28(35)42-32(36)41-22/h6-11,14,17,38H,4-5,12-13,15-16H2,1-3H3,(H,37,45)(H,46,47)(H4,35,36,41,42)/t17-/m1/s1.
What are the key properties of (2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid?
(2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid has a molecular weight of 690.23 g/mol, XLogP of 6.07, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid is sourced from PubChem (CID 165051065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).