(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide

C26H40N4O5 — CID 42648929

IUPAC(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide
SMILESCCC(C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NC(C)CCCC(C)C
InChIInChI=1S/C26H40N4O5/c1-8-17(4)24(25(32)28-18(5)11-9-10-16(2)3)29-23(31)14-30-15-27-20-13-22(35-7)21(34-6)12-19(20)26(30)33/h12-13,15-18,24H,8-11,14H2,1-7H3,(H,28,32)(H,29,31)/t17?,18?,24-/m0/s1
InChIKeyFUCNNUVBXAFGMO-XCNDVJPKSA-N
MW488.63 g/mol
LogP3.28
Rot. Bonds13

About (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide

(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide (PubChem CID 42648929) has the molecular formula C26H40N4O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide
PubChem CID42648929
Molecular FormulaC26H40N4O5
Molecular Weight488.63 g/mol
Exact Mass488.30
IUPAC Name(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide
SMILESCCC(C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NC(C)CCCC(C)C
InChIInChI=1S/C26H40N4O5/c1-8-17(4)24(25(32)28-18(5)11-9-10-16(2)3)29-23(31)14-30-15-27-20-13-22(35-7)21(34-6)12-19(20)26(30)33/h12-13,15-18,24H,8-11,14H2,1-7H3,(H,28,32)(H,29,31)/t17?,18?,24-/m0/s1
InChIKeyFUCNNUVBXAFGMO-XCNDVJPKSA-N
XLogP3.28
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide?
The IUPAC name of (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide (CID 42648929) is (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide.
What is the SMILES notation for (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide?
The canonical SMILES for (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide is CCC(C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NC(C)CCCC(C)C.
What is the InChIKey of (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide?
The InChIKey is FUCNNUVBXAFGMO-XCNDVJPKSA-N. The full InChI is InChI=1S/C26H40N4O5/c1-8-17(4)24(25(32)28-18(5)11-9-10-16(2)3)29-23(31)14-30-15-27-20-13-22(35-7)21(34-6)12-19(20)26(30)33/h12-13,15-18,24H,8-11,14H2,1-7H3,(H,28,32)(H,29,31)/t17?,18?,24-/m0/s1.
What are the key properties of (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide?
(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide has a molecular weight of 488.63 g/mol, XLogP of 3.28, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide is sourced from PubChem (CID 42648929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).