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

C30H39FN6O3 — CID 139463432

IUPAC(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
SMILESCOC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-c2ccccc2)ncn1)C(=O)O
InChIInChI=1S/C30H39FN6O3/c1-40-20-24(31)19-37(16-6-5-11-25-13-12-23-10-7-15-32-29(23)35-25)17-14-26(30(38)39)36-28-18-27(33-21-34-28)22-8-3-2-4-9-22/h2-4,8-9,12-13,18,21,24,26H,5-7,10-11,14-17,19-20H2,1H3,(H,32,35)(H,38,39)(H,33,34,36)/t24-,26-/m0/s1
InChIKeyHJVXRFQDVRJDQW-AHWVRZQESA-N
MW550.68 g/mol
LogP4.46
Rot. Bonds16

About (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-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-[(6-phenylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 139463432) has the molecular formula C30H39FN6O3 and a molecular weight of 550.68 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-[(6-phenylpyrimidin-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-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
PubChem CID139463432
Molecular FormulaC30H39FN6O3
Molecular Weight550.68 g/mol
Exact Mass550.31
IUPAC Name(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
SMILESCOC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-c2ccccc2)ncn1)C(=O)O
InChIInChI=1S/C30H39FN6O3/c1-40-20-24(31)19-37(16-6-5-11-25-13-12-23-10-7-15-32-29(23)35-25)17-14-26(30(38)39)36-28-18-27(33-21-34-28)22-8-3-2-4-9-22/h2-4,8-9,12-13,18,21,24,26H,5-7,10-11,14-17,19-20H2,1H3,(H,32,35)(H,38,39)(H,33,34,36)/t24-,26-/m0/s1
InChIKeyHJVXRFQDVRJDQW-AHWVRZQESA-N
XLogP4.46
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.46
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-[(6-phenylpyrimidin-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-[(6-phenylpyrimidin-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-[(6-phenylpyrimidin-4-yl)amino]butanoic acid (CID 139463432) is (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-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-[(6-phenylpyrimidin-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-[(6-phenylpyrimidin-4-yl)amino]butanoic acid is COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-c2ccccc2)ncn1)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-[(6-phenylpyrimidin-4-yl)amino]butanoic acid?
The InChIKey is HJVXRFQDVRJDQW-AHWVRZQESA-N. The full InChI is InChI=1S/C30H39FN6O3/c1-40-20-24(31)19-37(16-6-5-11-25-13-12-23-10-7-15-32-29(23)35-25)17-14-26(30(38)39)36-28-18-27(33-21-34-28)22-8-3-2-4-9-22/h2-4,8-9,12-13,18,21,24,26H,5-7,10-11,14-17,19-20H2,1H3,(H,32,35)(H,38,39)(H,33,34,36)/t24-,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-[(6-phenylpyrimidin-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-[(6-phenylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 550.68 g/mol, XLogP of 4.46, 16 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-[(6-phenylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139463432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).