2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide

C25H33ClN6O3 — CID 154825010

IUPAC2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
SMILESNN/C=N/CCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C25H33ClN6O3/c26-16-23(33)21(12-7-13-29-17-30-28)31-25(35)22(15-19-10-5-2-6-11-19)32-24(34)20(27)14-18-8-3-1-4-9-18/h1-6,8-11,17,20-22H,7,12-16,27-28H2,(H,29,30)(H,31,35)(H,32,34)
InChIKeyXBMRMPIBLTXIGW-UHFFFAOYSA-N
MW501.03 g/mol
LogP0.85
Rot. Bonds15

About 2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide

2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide (PubChem CID 154825010) has the molecular formula C25H33ClN6O3 and a molecular weight of 501.03 g/mol. Its IUPAC name is 2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
PubChem CID154825010
Molecular FormulaC25H33ClN6O3
Molecular Weight501.03 g/mol
Exact Mass500.23
IUPAC Name2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
SMILESNN/C=N/CCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C25H33ClN6O3/c26-16-23(33)21(12-7-13-29-17-30-28)31-25(35)22(15-19-10-5-2-6-11-19)32-24(34)20(27)14-18-8-3-1-4-9-18/h1-6,8-11,17,20-22H,7,12-16,27-28H2,(H,29,30)(H,31,35)(H,32,34)
InChIKeyXBMRMPIBLTXIGW-UHFFFAOYSA-N
XLogP0.85
TPSA151.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide
CID 134870183
(2R)-2-amino-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 5288104
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175739481
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 56959877
(2S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 89117809
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 71351186
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 129215787
(2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11600127
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10205893
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175734852
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 175737428

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
The IUPAC name of 2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide (CID 154825010) is 2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for 2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide is NN/C=N/CCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)CCl.
What is the InChIKey of 2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
The InChIKey is XBMRMPIBLTXIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O3/c26-16-23(33)21(12-7-13-29-17-30-28)31-25(35)22(15-19-10-5-2-6-11-19)32-24(34)20(27)14-18-8-3-1-4-9-18/h1-6,8-11,17,20-22H,7,12-16,27-28H2,(H,29,30)(H,31,35)(H,32,34).
What are the key properties of 2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide has a molecular weight of 501.03 g/mol, XLogP of 0.85, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 154825010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).