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

C30H40N6O3 — CID 139464444

IUPAC(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid
SMILESCO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C30H40N6O3/c1-22(39-2)21-36(19-7-6-12-25-14-13-24-11-8-17-31-28(24)33-25)20-16-26(30(37)38)34-27-15-18-32-29(35-27)23-9-4-3-5-10-23/h3-5,9-10,13-15,18,22,26H,6-8,11-12,16-17,19-21H2,1-2H3,(H,31,33)(H,37,38)(H,32,34,35)/t22-,26+/m1/s1
InChIKeyIFLPSVYBZXWZIT-GJZUVCINSA-N
MW532.69 g/mol
LogP4.51
Rot. Bonds15

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

(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 139464444) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid
PubChem CID139464444
Molecular FormulaC30H40N6O3
Molecular Weight532.69 g/mol
Exact Mass532.32
IUPAC Name(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid
SMILESCO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C30H40N6O3/c1-22(39-2)21-36(19-7-6-12-25-14-13-24-11-8-17-31-28(24)33-25)20-16-26(30(37)38)34-27-15-18-32-29(35-27)23-9-4-3-5-10-23/h3-5,9-10,13-15,18,22,26H,6-8,11-12,16-17,19-21H2,1-2H3,(H,31,33)(H,37,38)(H,32,34,35)/t22-,26+/m1/s1
InChIKeyIFLPSVYBZXWZIT-GJZUVCINSA-N
XLogP4.51
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid (CID 139464444) is (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid is CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid?
The InChIKey is IFLPSVYBZXWZIT-GJZUVCINSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-22(39-2)21-36(19-7-6-12-25-14-13-24-11-8-17-31-28(24)33-25)20-16-26(30(37)38)34-27-15-18-32-29(35-27)23-9-4-3-5-10-23/h3-5,9-10,13-15,18,22,26H,6-8,11-12,16-17,19-21H2,1-2H3,(H,31,33)(H,37,38)(H,32,34,35)/t22-,26+/m1/s1.
What are the key properties of (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid?
(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 532.69 g/mol, XLogP of 4.51, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139464444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).