N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide

C28H45N5O7S2 — CID 54045299

IUPACN-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide
SMILESC/C(N)=N\CCCC(C=O)NC(=O)CN(CC1CCCCC1)C(=O)C(CCS(C)(=O)=O)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H45N5O7S2/c1-22(29)30-16-9-14-25(20-34)31-27(35)19-33(18-23-10-5-3-6-11-23)28(36)26(15-17-41(2,37)38)32-42(39,40)21-24-12-7-4-8-13-24/h4,7-8,12-13,20,23,25-26,32H,3,5-6,9-11,14-19,21H2,1-2H3,(H2,29,30)(H,31,35)
InChIKeyQCQKHMVABLDOEU-UHFFFAOYSA-N
MW627.83 g/mol
LogP1.16
Rot. Bonds18

About N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide

N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide (PubChem CID 54045299) has the molecular formula C28H45N5O7S2 and a molecular weight of 627.83 g/mol. Its IUPAC name is N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide
PubChem CID54045299
Molecular FormulaC28H45N5O7S2
Molecular Weight627.83 g/mol
Exact Mass627.28
IUPAC NameN-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide
SMILESC/C(N)=N\CCCC(C=O)NC(=O)CN(CC1CCCCC1)C(=O)C(CCS(C)(=O)=O)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H45N5O7S2/c1-22(29)30-16-9-14-25(20-34)31-27(35)19-33(18-23-10-5-3-6-11-23)28(36)26(15-17-41(2,37)38)32-42(39,40)21-24-12-7-4-8-13-24/h4,7-8,12-13,20,23,25-26,32H,3,5-6,9-11,14-19,21H2,1-2H3,(H2,29,30)(H,31,35)
InChIKeyQCQKHMVABLDOEU-UHFFFAOYSA-N
XLogP1.16
TPSA185.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.83
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide with MolForge

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Related Compounds

(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide
CID 91012140
(2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide
CID 101001340
(2S)-2-(benzylsulfonylamino)-N-[2-[[(2S)-1-cyclohexyl-3,4-dioxo-4-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-methylpentanamide
CID 102238564
methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate
CID 10196750
methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate
CID 146816696
2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide
CID 18172489
(2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide
CID 130388717
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 46899741
(2S)-2-[[2-[[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10437320
4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid
CID 10289582
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
CID 22823898
2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 158521003

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide?
The IUPAC name of N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide (CID 54045299) is N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide?
The canonical SMILES for N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide is C/C(N)=N\CCCC(C=O)NC(=O)CN(CC1CCCCC1)C(=O)C(CCS(C)(=O)=O)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide?
The InChIKey is QCQKHMVABLDOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O7S2/c1-22(29)30-16-9-14-25(20-34)31-27(35)19-33(18-23-10-5-3-6-11-23)28(36)26(15-17-41(2,37)38)32-42(39,40)21-24-12-7-4-8-13-24/h4,7-8,12-13,20,23,25-26,32H,3,5-6,9-11,14-19,21H2,1-2H3,(H2,29,30)(H,31,35).
What are the key properties of N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide?
N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide has a molecular weight of 627.83 g/mol, XLogP of 1.16, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 54045299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).