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

C24H36N4O6 — CID 29147706

IUPAC(2S,3S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NCCCOC(C)C
InChIInChI=1S/C24H36N4O6/c1-7-16(4)22(23(30)25-9-8-10-34-15(2)3)27-21(29)13-28-14-26-18-12-20(33-6)19(32-5)11-17(18)24(28)31/h11-12,14-16,22H,7-10,13H2,1-6H3,(H,25,30)(H,27,29)/t16-,22-/m0/s1
InChIKeyBXJDUTMIOPYZGM-AOMKIAJQSA-N
MW476.57 g/mol
LogP1.88
Rot. Bonds13

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

(2S,3S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide (PubChem CID 29147706) has the molecular formula C24H36N4O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide
PubChem CID29147706
Molecular FormulaC24H36N4O6
Molecular Weight476.57 g/mol
Exact Mass476.26
IUPAC Name(2S,3S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NCCCOC(C)C
InChIInChI=1S/C24H36N4O6/c1-7-16(4)22(23(30)25-9-8-10-34-15(2)3)27-21(29)13-28-14-26-18-12-20(33-6)19(32-5)11-17(18)24(28)31/h11-12,14-16,22H,7-10,13H2,1-6H3,(H,25,30)(H,27,29)/t16-,22-/m0/s1
InChIKeyBXJDUTMIOPYZGM-AOMKIAJQSA-N
XLogP1.88
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 74836650
(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(6-methylheptan-2-yl)pentanamide
CID 42648929
(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-(2-hydroxyethyl)-3-methylbutanamide
CID 29147907
2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]acetamide
CID 91638290
2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(2-phenylethyl)butanamide
CID 74587709
(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide
CID 29147451
2-(7-fluoro-4-oxoquinazolin-3-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 24520750
(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 39377619
2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide
CID 71703841
N-[(3-amino-5-methylphenyl)methyl]-2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamide
CID 166238740
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 24644271
(2R,3R)-3-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]pentanoic acid
CID 40742824

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide?
The IUPAC name of (2S,3S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide (CID 29147706) is (2S,3S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide.
What is the SMILES notation for (2S,3S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide?
The canonical SMILES for (2S,3S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide is CC[C@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NCCCOC(C)C.
What is the InChIKey of (2S,3S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide?
The InChIKey is BXJDUTMIOPYZGM-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H36N4O6/c1-7-16(4)22(23(30)25-9-8-10-34-15(2)3)27-21(29)13-28-14-26-18-12-20(33-6)19(32-5)11-17(18)24(28)31/h11-12,14-16,22H,7-10,13H2,1-6H3,(H,25,30)(H,27,29)/t16-,22-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide?
(2S,3S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide has a molecular weight of 476.57 g/mol, XLogP of 1.88, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide is sourced from PubChem (CID 29147706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).