(2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide

C38H47N7O2 — CID 68788533

IUPAC(2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide
SMILESCCC(N=C(N)N)[C@@H]1N[C@@H]([C@@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccccc2)CCN(CCc2ccc3ccccc3c2)C1=O
InChIInChI=1S/C38H47N7O2/c1-2-32(44-38(40)41)35-37(47)45(21-19-28-17-18-29-15-9-10-16-30(29)23-28)22-20-33(42-35)34(25-27-13-7-4-8-14-27)43-36(46)31(39)24-26-11-5-3-6-12-26/h3-18,23,31-35,42H,2,19-22,24-25,39H2,1H3,(H,43,46)(H4,40,41,44)/t31-,32?,33+,34+,35-/m0/s1
InChIKeyFSPNCCISARKFCL-YTYOGCJRSA-N
MW633.84 g/mol
LogP3.29
Rot. Bonds13

About (2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide

(2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide (PubChem CID 68788533) has the molecular formula C38H47N7O2 and a molecular weight of 633.84 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide
PubChem CID68788533
Molecular FormulaC38H47N7O2
Molecular Weight633.84 g/mol
Exact Mass633.38
IUPAC Name(2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide
SMILESCCC(N=C(N)N)[C@@H]1N[C@@H]([C@@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccccc2)CCN(CCc2ccc3ccccc3c2)C1=O
InChIInChI=1S/C38H47N7O2/c1-2-32(44-38(40)41)35-37(47)45(21-19-28-17-18-29-15-9-10-16-30(29)23-28)22-20-33(42-35)34(25-27-13-7-4-8-14-27)43-36(46)31(39)24-26-11-5-3-6-12-26/h3-18,23,31-35,42H,2,19-22,24-25,39H2,1H3,(H,43,46)(H4,40,41,44)/t31-,32?,33+,34+,35-/m0/s1
InChIKeyFSPNCCISARKFCL-YTYOGCJRSA-N
XLogP3.29
TPSA151.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.84
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide (CID 68788533) is (2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide is CCC(N=C(N)N)[C@@H]1N[C@@H]([C@@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccccc2)CCN(CCc2ccc3ccccc3c2)C1=O.
What is the InChIKey of (2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide?
The InChIKey is FSPNCCISARKFCL-YTYOGCJRSA-N. The full InChI is InChI=1S/C38H47N7O2/c1-2-32(44-38(40)41)35-37(47)45(21-19-28-17-18-29-15-9-10-16-30(29)23-28)22-20-33(42-35)34(25-27-13-7-4-8-14-27)43-36(46)31(39)24-26-11-5-3-6-12-26/h3-18,23,31-35,42H,2,19-22,24-25,39H2,1H3,(H,43,46)(H4,40,41,44)/t31-,32?,33+,34+,35-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide?
(2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide has a molecular weight of 633.84 g/mol, XLogP of 3.29, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R)-1-[(3S,5R)-3-[1-(diaminomethylideneamino)propyl]-1-(2-naphthalen-2-ylethyl)-2-oxo-1,4-diazepan-5-yl]-2-phenylethyl]-3-phenylpropanamide is sourced from PubChem (CID 68788533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).