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

C29H38F2N6O3 — CID 139464171

IUPAC(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid
SMILESCOC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(C)nc2cc(F)ccc12)C(=O)O
InChIInChI=1S/C29H38F2N6O3/c1-19-33-26-16-21(30)9-11-24(26)28(34-19)36-25(29(38)39)12-15-37(17-22(31)18-40-2)14-4-3-7-23-10-8-20-6-5-13-32-27(20)35-23/h8-11,16,22,25H,3-7,12-15,17-18H2,1-2H3,(H,32,35)(H,38,39)(H,33,34,36)/t22-,25-/m0/s1
InChIKeyBEWURCSISOTFOW-DHLKQENFSA-N
MW556.66 g/mol
LogP4.40
Rot. Bonds15

About (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoro-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-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid (PubChem CID 139464171) has the molecular formula C29H38F2N6O3 and a molecular weight of 556.66 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-[(7-fluoro-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-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid
PubChem CID139464171
Molecular FormulaC29H38F2N6O3
Molecular Weight556.66 g/mol
Exact Mass556.30
IUPAC Name(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid
SMILESCOC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(C)nc2cc(F)ccc12)C(=O)O
InChIInChI=1S/C29H38F2N6O3/c1-19-33-26-16-21(30)9-11-24(26)28(34-19)36-25(29(38)39)12-15-37(17-22(31)18-40-2)14-4-3-7-23-10-8-20-6-5-13-32-27(20)35-23/h8-11,16,22,25H,3-7,12-15,17-18H2,1-2H3,(H,32,35)(H,38,39)(H,33,34,36)/t22-,25-/m0/s1
InChIKeyBEWURCSISOTFOW-DHLKQENFSA-N
XLogP4.40
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.40
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-[(7-fluoro-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-[(7-fluoro-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-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid (CID 139464171) is (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoro-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-[(7-fluoro-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-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid is COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(C)nc2cc(F)ccc12)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-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid?
The InChIKey is BEWURCSISOTFOW-DHLKQENFSA-N. The full InChI is InChI=1S/C29H38F2N6O3/c1-19-33-26-16-21(30)9-11-24(26)28(34-19)36-25(29(38)39)12-15-37(17-22(31)18-40-2)14-4-3-7-23-10-8-20-6-5-13-32-27(20)35-23/h8-11,16,22,25H,3-7,12-15,17-18H2,1-2H3,(H,32,35)(H,38,39)(H,33,34,36)/t22-,25-/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-[(7-fluoro-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-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid has a molecular weight of 556.66 g/mol, XLogP of 4.40, 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-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139464171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).