(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide

C30H45N7O3 — CID 71718267

IUPAC(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide
SMILESCC(C)[C@H](NCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N
InChIInChI=1S/C30H45N7O3/c1-21(2)27(36-20-26(38)24-15-13-23(14-16-24)22-10-4-3-5-11-22)29(40)37-25(12-6-7-17-31)28(39)34-18-8-9-19-35-30(32)33/h3-5,10-11,13-16,21,25,27,36H,6-9,12,17-20,31H2,1-2H3,(H,34,39)(H,37,40)(H4,32,33,35)/t25-,27-/m0/s1
InChIKeyHXINISOMLWGIRS-BDYUSTAISA-N
MW551.74 g/mol
LogP1.93
Rot. Bonds18

About (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide

(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide (PubChem CID 71718267) has the molecular formula C30H45N7O3 and a molecular weight of 551.74 g/mol. Its IUPAC name is (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide
PubChem CID71718267
Molecular FormulaC30H45N7O3
Molecular Weight551.74 g/mol
Exact Mass551.36
IUPAC Name(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide
SMILESCC(C)[C@H](NCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N
InChIInChI=1S/C30H45N7O3/c1-21(2)27(36-20-26(38)24-15-13-23(14-16-24)22-10-4-3-5-11-22)29(40)37-25(12-6-7-17-31)28(39)34-18-8-9-19-35-30(32)33/h3-5,10-11,13-16,21,25,27,36H,6-9,12,17-20,31H2,1-2H3,(H,34,39)(H,37,40)(H4,32,33,35)/t25-,27-/m0/s1
InChIKeyHXINISOMLWGIRS-BDYUSTAISA-N
XLogP1.93
TPSA177.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.74
LogP ≤ 51.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide (CID 71718267) is (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide is CC(C)[C@H](NCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N.
What is the InChIKey of (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide?
The InChIKey is HXINISOMLWGIRS-BDYUSTAISA-N. The full InChI is InChI=1S/C30H45N7O3/c1-21(2)27(36-20-26(38)24-15-13-23(14-16-24)22-10-4-3-5-11-22)29(40)37-25(12-6-7-17-31)28(39)34-18-8-9-19-35-30(32)33/h3-5,10-11,13-16,21,25,27,36H,6-9,12,17-20,31H2,1-2H3,(H,34,39)(H,37,40)(H4,32,33,35)/t25-,27-/m0/s1.
What are the key properties of (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide?
(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide has a molecular weight of 551.74 g/mol, XLogP of 1.93, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-3-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanoyl]amino]hexanamide is sourced from PubChem (CID 71718267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).