(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid

C29H39FN6O3 — CID 139463917

IUPAC(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid
SMILESCOC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(C)nc2ccccc12)C(=O)O
InChIInChI=1S/C29H39FN6O3/c1-20-32-25-11-4-3-10-24(25)28(33-20)35-26(29(37)38)14-17-36(18-22(30)19-39-2)16-6-5-9-23-13-12-21-8-7-15-31-27(21)34-23/h3-4,10-13,22,26H,5-9,14-19H2,1-2H3,(H,31,34)(H,37,38)(H,32,33,35)/t22-,26-/m0/s1
InChIKeyIUWCJBLRXIAUAG-NVQXNPDNSA-N
MW538.67 g/mol
LogP4.26
Rot. Bonds15

About (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid

(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid (PubChem CID 139463917) has the molecular formula C29H39FN6O3 and a molecular weight of 538.67 g/mol. Its IUPAC name is (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid
PubChem CID139463917
Molecular FormulaC29H39FN6O3
Molecular Weight538.67 g/mol
Exact Mass538.31
IUPAC Name(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid
SMILESCOC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(C)nc2ccccc12)C(=O)O
InChIInChI=1S/C29H39FN6O3/c1-20-32-25-11-4-3-10-24(25)28(33-20)35-26(29(37)38)14-17-36(18-22(30)19-39-2)16-6-5-9-23-13-12-21-8-7-15-31-27(21)34-23/h3-4,10-13,22,26H,5-9,14-19H2,1-2H3,(H,31,34)(H,37,38)(H,32,33,35)/t22-,26-/m0/s1
InChIKeyIUWCJBLRXIAUAG-NVQXNPDNSA-N
XLogP4.26
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid?
The IUPAC name of (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid (CID 139463917) is (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid is COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(C)nc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid?
The InChIKey is IUWCJBLRXIAUAG-NVQXNPDNSA-N. The full InChI is InChI=1S/C29H39FN6O3/c1-20-32-25-11-4-3-10-24(25)28(33-20)35-26(29(37)38)14-17-36(18-22(30)19-39-2)16-6-5-9-23-13-12-21-8-7-15-31-27(21)34-23/h3-4,10-13,22,26H,5-9,14-19H2,1-2H3,(H,31,34)(H,37,38)(H,32,33,35)/t22-,26-/m0/s1.
What are the key properties of (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid?
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid has a molecular weight of 538.67 g/mol, XLogP of 4.26, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139463917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).