(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide

C35H39N3O3 — CID 21340819

IUPAC(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
SMILESCC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C35H39N3O3/c1-23(2)18-32-35(41)37(31(34(36)40)21-25-12-14-27-8-4-6-10-29(27)19-25)17-16-24(3)38(32)33(39)22-26-13-15-28-9-5-7-11-30(28)20-26/h4-15,19-20,23-24,31-32H,16-18,21-22H2,1-3H3,(H2,36,40)/t24-,31+,32+/m1/s1
InChIKeyJUGWPUWQAXJTLD-OBVGZQLQSA-N
MW549.72 g/mol
LogP5.50
Rot. Bonds8

About (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide

(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide (PubChem CID 21340819) has the molecular formula C35H39N3O3 and a molecular weight of 549.72 g/mol. Its IUPAC name is (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
PubChem CID21340819
Molecular FormulaC35H39N3O3
Molecular Weight549.72 g/mol
Exact Mass549.30
IUPAC Name(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
SMILESCC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C35H39N3O3/c1-23(2)18-32-35(41)37(31(34(36)40)21-25-12-14-27-8-4-6-10-29(27)19-25)17-16-24(3)38(32)33(39)22-26-13-15-28-9-5-7-11-30(28)20-26/h4-15,19-20,23-24,31-32H,16-18,21-22H2,1-3H3,(H2,36,40)/t24-,31+,32+/m1/s1
InChIKeyJUGWPUWQAXJTLD-OBVGZQLQSA-N
XLogP5.50
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
The IUPAC name of (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide (CID 21340819) is (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide is CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
The InChIKey is JUGWPUWQAXJTLD-OBVGZQLQSA-N. The full InChI is InChI=1S/C35H39N3O3/c1-23(2)18-32-35(41)37(31(34(36)40)21-25-12-14-27-8-4-6-10-29(27)19-25)17-16-24(3)38(32)33(39)22-26-13-15-28-9-5-7-11-30(28)20-26/h4-15,19-20,23-24,31-32H,16-18,21-22H2,1-3H3,(H2,36,40)/t24-,31+,32+/m1/s1.
What are the key properties of (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide has a molecular weight of 549.72 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 21340819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).