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

C31H40FN5O3 — CID 139463565

IUPAC(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid
SMILESCOC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccc(-c2ccccc2)cn1)C(=O)O
InChIInChI=1S/C31H40FN5O3/c1-40-22-26(32)21-37(18-6-5-11-27-14-12-24-10-7-17-33-30(24)35-27)19-16-28(31(38)39)36-29-15-13-25(20-34-29)23-8-3-2-4-9-23/h2-4,8-9,12-15,20,26,28H,5-7,10-11,16-19,21-22H2,1H3,(H,33,35)(H,34,36)(H,38,39)/t26-,28-/m0/s1
InChIKeyHCMYYRIKIGKIQG-XCZPVHLTSA-N
MW549.69 g/mol
LogP5.07
Rot. Bonds16

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

(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid (PubChem CID 139463565) has the molecular formula C31H40FN5O3 and a molecular weight of 549.69 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-[(5-phenyl-2-pyridinyl)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-[(5-phenyl-2-pyridinyl)amino]butanoic acid
PubChem CID139463565
Molecular FormulaC31H40FN5O3
Molecular Weight549.69 g/mol
Exact Mass549.31
IUPAC Name(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid
SMILESCOC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccc(-c2ccccc2)cn1)C(=O)O
InChIInChI=1S/C31H40FN5O3/c1-40-22-26(32)21-37(18-6-5-11-27-14-12-24-10-7-17-33-30(24)35-27)19-16-28(31(38)39)36-29-15-13-25(20-34-29)23-8-3-2-4-9-23/h2-4,8-9,12-15,20,26,28H,5-7,10-11,16-19,21-22H2,1H3,(H,33,35)(H,34,36)(H,38,39)/t26-,28-/m0/s1
InChIKeyHCMYYRIKIGKIQG-XCZPVHLTSA-N
XLogP5.07
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(5-phenyl-2-pyridinyl)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-[(5-phenyl-2-pyridinyl)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-[(5-phenyl-2-pyridinyl)amino]butanoic acid (CID 139463565) is (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)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-[(5-phenyl-2-pyridinyl)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-[(5-phenyl-2-pyridinyl)amino]butanoic acid is COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccc(-c2ccccc2)cn1)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-[(5-phenyl-2-pyridinyl)amino]butanoic acid?
The InChIKey is HCMYYRIKIGKIQG-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H40FN5O3/c1-40-22-26(32)21-37(18-6-5-11-27-14-12-24-10-7-17-33-30(24)35-27)19-16-28(31(38)39)36-29-15-13-25(20-34-29)23-8-3-2-4-9-23/h2-4,8-9,12-15,20,26,28H,5-7,10-11,16-19,21-22H2,1H3,(H,33,35)(H,34,36)(H,38,39)/t26-,28-/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-[(5-phenyl-2-pyridinyl)amino]butanoic acid?
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid has a molecular weight of 549.69 g/mol, XLogP of 5.07, 16 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(5-phenyl-2-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 139463565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).