(2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C31H38ClN5O3 — CID 68569130

IUPAC(2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCC1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)CCNCCCN
InChIInChI=1S/C31H38ClN5O3/c1-21-14-18-36(27(30(34)39)20-23-9-4-8-22-7-2-3-12-26(22)23)31(40)29(24-10-5-11-25(32)19-24)37(21)28(38)13-17-35-16-6-15-33/h2-5,7-12,19,21,27,29,35H,6,13-18,20,33H2,1H3,(H2,34,39)/t21?,27-,29?/m1/s1
InChIKeyKGYNYBGHCRBYDH-PWKJKTQUSA-N
MW564.13 g/mol
LogP3.41
Rot. Bonds11

About (2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

(2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 68569130) has the molecular formula C31H38ClN5O3 and a molecular weight of 564.13 g/mol. Its IUPAC name is (2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID68569130
Molecular FormulaC31H38ClN5O3
Molecular Weight564.13 g/mol
Exact Mass563.27
IUPAC Name(2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCC1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)CCNCCCN
InChIInChI=1S/C31H38ClN5O3/c1-21-14-18-36(27(30(34)39)20-23-9-4-8-22-7-2-3-12-26(22)23)31(40)29(24-10-5-11-25(32)19-24)37(21)28(38)13-17-35-16-6-15-33/h2-5,7-12,19,21,27,29,35H,6,13-18,20,33H2,1H3,(H2,34,39)/t21?,27-,29?/m1/s1
InChIKeyKGYNYBGHCRBYDH-PWKJKTQUSA-N
XLogP3.41
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.13
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of (2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 68569130) is (2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for (2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for (2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is CC1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)CCNCCCN.
What is the InChIKey of (2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is KGYNYBGHCRBYDH-PWKJKTQUSA-N. The full InChI is InChI=1S/C31H38ClN5O3/c1-21-14-18-36(27(30(34)39)20-23-9-4-8-22-7-2-3-12-26(22)23)31(40)29(24-10-5-11-25(32)19-24)37(21)28(38)13-17-35-16-6-15-33/h2-5,7-12,19,21,27,29,35H,6,13-18,20,33H2,1H3,(H2,34,39)/t21?,27-,29?/m1/s1.
What are the key properties of (2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
(2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 564.13 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 68569130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).