(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

C36H52N8O7S — CID 102238564

IUPAC(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
SMILESCN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCC(=O)NCCc1ccccc1)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C36H52N8O7S/c1-44(35(49)29(18-11-20-40-36(37)38)43-52(50,51)25-28-16-9-4-10-17-28)24-32(46)42-30(22-27-14-7-3-8-15-27)33(47)34(48)41-23-31(45)39-21-19-26-12-5-2-6-13-26/h2,4-6,9-10,12-13,16-17,27,29-30,43H,3,7-8,11,14-15,18-25H2,1H3,(H,39,45)(H,41,48)(H,42,46)(H4,37,38,40)/t29-,30-/m0/s1
InChIKeyDXMFZYSXSXSTFF-KYJUHHDHSA-N
MW740.93 g/mol
LogP0.49
Rot. Bonds21

About (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

(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 (PubChem CID 102238564) has the molecular formula C36H52N8O7S and a molecular weight of 740.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102238564
Molecular FormulaC36H52N8O7S
Molecular Weight740.93 g/mol
Exact Mass740.37
IUPAC Name(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
SMILESCN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCC(=O)NCCc1ccccc1)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C36H52N8O7S/c1-44(35(49)29(18-11-20-40-36(37)38)43-52(50,51)25-28-16-9-4-10-17-28)24-32(46)42-30(22-27-14-7-3-8-15-27)33(47)34(48)41-23-31(45)39-21-19-26-12-5-2-6-13-26/h2,4-6,9-10,12-13,16-17,27,29-30,43H,3,7-8,11,14-15,18-25H2,1H3,(H,39,45)(H,41,48)(H,42,46)(H4,37,38,40)/t29-,30-/m0/s1
InChIKeyDXMFZYSXSXSTFF-KYJUHHDHSA-N
XLogP0.49
TPSA235.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.93
LogP ≤ 50.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[2-[[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10437320
N-[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-N-(cyclohexylmethyl)-4-methylsulfonylbutanamide
CID 54045299
(3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide
CID 75593288
N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide
CID 10189475
(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
methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate
CID 10196750
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 46899741
methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate
CID 146816696
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-methyl-N-(2-phenylethyl)pentanamide
CID 70280595
(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid
CID 18658347

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCC(=O)NCCc1ccccc1)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is DXMFZYSXSXSTFF-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H52N8O7S/c1-44(35(49)29(18-11-20-40-36(37)38)43-52(50,51)25-28-16-9-4-10-17-28)24-32(46)42-30(22-27-14-7-3-8-15-27)33(47)34(48)41-23-31(45)39-21-19-26-12-5-2-6-13-26/h2,4-6,9-10,12-13,16-17,27,29-30,43H,3,7-8,11,14-15,18-25H2,1H3,(H,39,45)(H,41,48)(H,42,46)(H4,37,38,40)/t29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 740.93 g/mol, XLogP of 0.49, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102238564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).