(2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C29H32ClN5O4 — CID 68573264

IUPAC(2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCC(=O)NC(N)C(=O)N1[C@H](C)CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C29H32ClN5O4/c1-17-13-14-34(24(27(32)37)16-20-9-5-8-19-7-3-4-12-23(19)20)28(38)25(21-10-6-11-22(30)15-21)35(17)29(39)26(31)33-18(2)36/h3-12,15,17,24-26H,13-14,16,31H2,1-2H3,(H2,32,37)(H,33,36)/t17-,24-,25+,26?/m1/s1
InChIKeyXSUXBXPHAIHKRR-DZVBPNQTSA-N
MW550.06 g/mol
LogP2.50
Rot. Bonds7

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

(2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 68573264) has the molecular formula C29H32ClN5O4 and a molecular weight of 550.06 g/mol. Its IUPAC name is (2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID68573264
Molecular FormulaC29H32ClN5O4
Molecular Weight550.06 g/mol
Exact Mass549.21
IUPAC Name(2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCC(=O)NC(N)C(=O)N1[C@H](C)CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C29H32ClN5O4/c1-17-13-14-34(24(27(32)37)16-20-9-5-8-19-7-3-4-12-23(19)20)28(38)25(21-10-6-11-22(30)15-21)35(17)29(39)26(31)33-18(2)36/h3-12,15,17,24-26H,13-14,16,31H2,1-2H3,(H2,32,37)(H,33,36)/t17-,24-,25+,26?/m1/s1
InChIKeyXSUXBXPHAIHKRR-DZVBPNQTSA-N
XLogP2.50
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of (2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 68573264) is (2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for (2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for (2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is CC(=O)NC(N)C(=O)N1[C@H](C)CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is XSUXBXPHAIHKRR-DZVBPNQTSA-N. The full InChI is InChI=1S/C29H32ClN5O4/c1-17-13-14-34(24(27(32)37)16-20-9-5-8-19-7-3-4-12-23(19)20)28(38)25(21-10-6-11-22(30)15-21)35(17)29(39)26(31)33-18(2)36/h3-12,15,17,24-26H,13-14,16,31H2,1-2H3,(H2,32,37)(H,33,36)/t17-,24-,25+,26?/m1/s1.
What are the key properties of (2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
(2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 550.06 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 68573264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).