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

C33H40FN7O3 — CID 139463938

IUPAC(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
SMILESCOC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(-c2cccnc2)nc2ccccc12)C(=O)O
InChIInChI=1S/C33H40FN7O3/c1-44-22-25(34)21-41(18-5-4-10-26-14-13-23-8-7-17-36-30(23)37-26)19-15-29(33(42)43)39-32-27-11-2-3-12-28(27)38-31(40-32)24-9-6-16-35-20-24/h2-3,6,9,11-14,16,20,25,29H,4-5,7-8,10,15,17-19,21-22H2,1H3,(H,36,37)(H,42,43)(H,38,39,40)/t25-,29-/m0/s1
InChIKeyFOLYUFAELYQPOY-SVEHJYQDSA-N
MW601.73 g/mol
LogP5.01
Rot. Bonds16

About (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-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-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid (PubChem CID 139463938) has the molecular formula C33H40FN7O3 and a molecular weight of 601.73 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-pyridin-3-ylquinazolin-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-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
PubChem CID139463938
Molecular FormulaC33H40FN7O3
Molecular Weight601.73 g/mol
Exact Mass601.32
IUPAC Name(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
SMILESCOC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(-c2cccnc2)nc2ccccc12)C(=O)O
InChIInChI=1S/C33H40FN7O3/c1-44-22-25(34)21-41(18-5-4-10-26-14-13-23-8-7-17-36-30(23)37-26)19-15-29(33(42)43)39-32-27-11-2-3-12-28(27)38-31(40-32)24-9-6-16-35-20-24/h2-3,6,9,11-14,16,20,25,29H,4-5,7-8,10,15,17-19,21-22H2,1H3,(H,36,37)(H,42,43)(H,38,39,40)/t25-,29-/m0/s1
InChIKeyFOLYUFAELYQPOY-SVEHJYQDSA-N
XLogP5.01
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-pyridin-3-ylquinazolin-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-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid (CID 139463938) is (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-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-pyridin-3-ylquinazolin-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-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid is COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(-c2cccnc2)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-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid?
The InChIKey is FOLYUFAELYQPOY-SVEHJYQDSA-N. The full InChI is InChI=1S/C33H40FN7O3/c1-44-22-25(34)21-41(18-5-4-10-26-14-13-23-8-7-17-36-30(23)37-26)19-15-29(33(42)43)39-32-27-11-2-3-12-28(27)38-31(40-32)24-9-6-16-35-20-24/h2-3,6,9,11-14,16,20,25,29H,4-5,7-8,10,15,17-19,21-22H2,1H3,(H,36,37)(H,42,43)(H,38,39,40)/t25-,29-/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-pyridin-3-ylquinazolin-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-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid has a molecular weight of 601.73 g/mol, XLogP of 5.01, 16 rotatable bonds, 3 hydrogen bond donors, and 9 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-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139463938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).