(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide

C34H38N4O3 — CID 10030465

IUPAC(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-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)Cc1ccc2ncccc2c1
InChIInChI=1S/C34H38N4O3/c1-22(2)17-31-34(41)37(30(33(35)40)20-24-10-12-26-7-4-5-8-27(26)18-24)16-14-23(3)38(31)32(39)21-25-11-13-29-28(19-25)9-6-15-36-29/h4-13,15,18-19,22-23,30-31H,14,16-17,20-21H2,1-3H3,(H2,35,40)/t23-,30+,31+/m1/s1
InChIKeyMRALGEXHJHNARS-VBDKILDKSA-N
MW550.70 g/mol
LogP4.89
Rot. Bonds8

About (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide

(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide (PubChem CID 10030465) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
PubChem CID10030465
Molecular FormulaC34H38N4O3
Molecular Weight550.70 g/mol
Exact Mass550.29
IUPAC Name(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-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)Cc1ccc2ncccc2c1
InChIInChI=1S/C34H38N4O3/c1-22(2)17-31-34(41)37(30(33(35)40)20-24-10-12-26-7-4-5-8-27(26)18-24)16-14-23(3)38(31)32(39)21-25-11-13-29-28(19-25)9-6-15-36-29/h4-13,15,18-19,22-23,30-31H,14,16-17,20-21H2,1-3H3,(H2,35,40)/t23-,30+,31+/m1/s1
InChIKeyMRALGEXHJHNARS-VBDKILDKSA-N
XLogP4.89
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-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)-2-oxo-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
The IUPAC name of (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide (CID 10030465) is (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-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)Cc1ccc2ncccc2c1.
What is the InChIKey of (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
The InChIKey is MRALGEXHJHNARS-VBDKILDKSA-N. The full InChI is InChI=1S/C34H38N4O3/c1-22(2)17-31-34(41)37(30(33(35)40)20-24-10-12-26-7-4-5-8-27(26)18-24)16-14-23(3)38(31)32(39)21-25-11-13-29-28(19-25)9-6-15-36-29/h4-13,15,18-19,22-23,30-31H,14,16-17,20-21H2,1-3H3,(H2,35,40)/t23-,30+,31+/m1/s1.
What are the key properties of (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide has a molecular weight of 550.70 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 10030465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).