(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide

C30H34N4O5 — CID 118234528

IUPAC(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)NC1COC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C30H34N4O5/c1-20(29(37)31-17-23-12-7-11-22-10-5-6-13-25(22)23)32-30(38)26(16-28(36)33-24-18-39-19-24)34-27(35)15-14-21-8-3-2-4-9-21/h2-13,20,24,26H,14-19H2,1H3,(H,31,37)(H,32,38)(H,33,36)(H,34,35)/t20-,26-/m0/s1
InChIKeyNMXKNAIWDQPGLU-FNZWTVRRSA-N
MW530.63 g/mol
LogP1.98
Rot. Bonds12

About (2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide

(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 118234528) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide
PubChem CID118234528
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Name(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)NC1COC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C30H34N4O5/c1-20(29(37)31-17-23-12-7-11-22-10-5-6-13-25(22)23)32-30(38)26(16-28(36)33-24-18-39-19-24)34-27(35)15-14-21-8-3-2-4-9-21/h2-13,20,24,26H,14-19H2,1H3,(H,31,37)(H,32,38)(H,33,36)(H,34,35)/t20-,26-/m0/s1
InChIKeyNMXKNAIWDQPGLU-FNZWTVRRSA-N
XLogP1.98
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide 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)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide?
The IUPAC name of (2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide (CID 118234528) is (2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide is C[C@H](NC(=O)[C@H](CC(=O)NC1COC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12.
What is the InChIKey of (2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide?
The InChIKey is NMXKNAIWDQPGLU-FNZWTVRRSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-20(29(37)31-17-23-12-7-11-22-10-5-6-13-25(22)23)32-30(38)26(16-28(36)33-24-18-39-19-24)34-27(35)15-14-21-8-3-2-4-9-21/h2-13,20,24,26H,14-19H2,1H3,(H,31,37)(H,32,38)(H,33,36)(H,34,35)/t20-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide?
(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 530.63 g/mol, XLogP of 1.98, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-(oxetan-3-yl)-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 118234528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).