(2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide

C30H35FN4O4 — CID 20763114

IUPAC(2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide
SMILESNCC(O)CNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCN1C(=O)CCCCc2ccc(F)cc21
InChIInChI=1S/C30H35FN4O4/c31-24-12-11-22-6-3-4-8-29(38)35(27(22)17-24)14-13-28(37)34-26(30(39)33-19-25(36)18-32)16-20-9-10-21-5-1-2-7-23(21)15-20/h1-2,5,7,9-12,15,17,25-26,36H,3-4,6,8,13-14,16,18-19,32H2,(H,33,39)(H,34,37)/t25?,26-/m1/s1
InChIKeyXSVZPIQCKZGSQI-FXDYGKIASA-N
MW534.63 g/mol
LogP2.59
Rot. Bonds10

About (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide

(2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide (PubChem CID 20763114) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide
PubChem CID20763114
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Name(2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide
SMILESNCC(O)CNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCN1C(=O)CCCCc2ccc(F)cc21
InChIInChI=1S/C30H35FN4O4/c31-24-12-11-22-6-3-4-8-29(38)35(27(22)17-24)14-13-28(37)34-26(30(39)33-19-25(36)18-32)16-20-9-10-21-5-1-2-7-23(21)15-20/h1-2,5,7,9-12,15,17,25-26,36H,3-4,6,8,13-14,16,18-19,32H2,(H,33,39)(H,34,37)/t25?,26-/m1/s1
InChIKeyXSVZPIQCKZGSQI-FXDYGKIASA-N
XLogP2.59
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide 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 (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide?
The IUPAC name of (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide (CID 20763114) is (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide?
The canonical SMILES for (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide is NCC(O)CNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCN1C(=O)CCCCc2ccc(F)cc21.
What is the InChIKey of (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide?
The InChIKey is XSVZPIQCKZGSQI-FXDYGKIASA-N. The full InChI is InChI=1S/C30H35FN4O4/c31-24-12-11-22-6-3-4-8-29(38)35(27(22)17-24)14-13-28(37)34-26(30(39)33-19-25(36)18-32)16-20-9-10-21-5-1-2-7-23(21)15-20/h1-2,5,7,9-12,15,17,25-26,36H,3-4,6,8,13-14,16,18-19,32H2,(H,33,39)(H,34,37)/t25?,26-/m1/s1.
What are the key properties of (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide?
(2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide has a molecular weight of 534.63 g/mol, XLogP of 2.59, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 20763114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).