N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C31H39N7O3 — CID 127054127

IUPACN-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCC(=O)NC(CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCCN=C(N)N)C1=O)c1ccccc1
InChIInChI=1S/C31H39N7O3/c1-21(39)36-28(23-9-3-2-4-10-23)20-38-17-15-26(37-27(30(38)41)12-7-16-34-31(32)33)19-35-29(40)25-14-13-22-8-5-6-11-24(22)18-25/h2-6,8-11,13-14,18,26-28,37H,7,12,15-17,19-20H2,1H3,(H,35,40)(H,36,39)(H4,32,33,34)/t26-,27-,28?/m1/s1
InChIKeyITFIOTBKZZKPDD-GORYFVAVSA-N
MW557.70 g/mol
LogP2.06
Rot. Bonds11

About N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 127054127) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
PubChem CID127054127
Molecular FormulaC31H39N7O3
Molecular Weight557.70 g/mol
Exact Mass557.31
IUPAC NameN-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESCC(=O)NC(CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCCN=C(N)N)C1=O)c1ccccc1
InChIInChI=1S/C31H39N7O3/c1-21(39)36-28(23-9-3-2-4-10-23)20-38-17-15-26(37-27(30(38)41)12-7-16-34-31(32)33)19-35-29(40)25-14-13-22-8-5-6-11-24(22)18-25/h2-6,8-11,13-14,18,26-28,37H,7,12,15-17,19-20H2,1H3,(H,35,40)(H,36,39)(H4,32,33,34)/t26-,27-,28?/m1/s1
InChIKeyITFIOTBKZZKPDD-GORYFVAVSA-N
XLogP2.06
TPSA154.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 127054127) is N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is CC(=O)NC(CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCCN=C(N)N)C1=O)c1ccccc1.
What is the InChIKey of N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is ITFIOTBKZZKPDD-GORYFVAVSA-N. The full InChI is InChI=1S/C31H39N7O3/c1-21(39)36-28(23-9-3-2-4-10-23)20-38-17-15-26(37-27(30(38)41)12-7-16-34-31(32)33)19-35-29(40)25-14-13-22-8-5-6-11-24(22)18-25/h2-6,8-11,13-14,18,26-28,37H,7,12,15-17,19-20H2,1H3,(H,35,40)(H,36,39)(H4,32,33,34)/t26-,27-,28?/m1/s1.
What are the key properties of N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 557.70 g/mol, XLogP of 2.06, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 127054127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).