N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide

C43H75N15O7S — CID 70689827

IUPACN-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide
SMILESNCCCC[C@@H](NC(=O)CCCCCCCNCCNS(=O)(=O)c1cccc2cnccc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C43H75N15O7S/c44-22-8-7-15-34(56-37(59)19-5-2-1-3-9-23-50-28-29-55-66(64,65)36-18-11-14-31-30-51-27-21-32(31)36)40(62)52-24-10-4-6-20-38(60)57-35(17-13-26-54-43(48)49)41(63)58-33(39(45)61)16-12-25-53-42(46)47/h11,14,18,21,27,30,33-35,50,55H,1-10,12-13,15-17,19-20,22-26,28-29,44H2,(H2,45,61)(H,52,62)(H,56,59)(H,57,60)(H,58,63)(H4,46,47,53)(H4,48,49,54)/t33-,34-,35-/m1/s1
InChIKeyCKSKEUOKQCFKCD-YAFWASLJSA-N
MW946.24 g/mol
LogP-0.70
Rot. Bonds37

About N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide

N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide (PubChem CID 70689827) has the molecular formula C43H75N15O7S and a molecular weight of 946.24 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide.

Molecular Properties

Compound NameN-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide
PubChem CID70689827
Molecular FormulaC43H75N15O7S
Molecular Weight946.24 g/mol
Exact Mass945.57
IUPAC NameN-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide
SMILESNCCCC[C@@H](NC(=O)CCCCCCCNCCNS(=O)(=O)c1cccc2cnccc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C43H75N15O7S/c44-22-8-7-15-34(56-37(59)19-5-2-1-3-9-23-50-28-29-55-66(64,65)36-18-11-14-31-30-51-27-21-32(31)36)40(62)52-24-10-4-6-20-38(60)57-35(17-13-26-54-43(48)49)41(63)58-33(39(45)61)16-12-25-53-42(46)47/h11,14,18,21,27,30,33-35,50,55H,1-10,12-13,15-17,19-20,22-26,28-29,44H2,(H2,45,61)(H,52,62)(H,56,59)(H,57,60)(H,58,63)(H4,46,47,53)(H4,48,49,54)/t33-,34-,35-/m1/s1
InChIKeyCKSKEUOKQCFKCD-YAFWASLJSA-N
XLogP-0.70
TPSA385.40 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds37
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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'}

Analyze N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide 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

glycyl-H 1152
CID 11976582
N-[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]-6-{[2-(isoquinoline-5-sulfonamido)ethyl]amino}hexanamide
CID 16121514
Cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
CID 138105924
Cyclohexyl{4-[(Isoquinolin-5-Yl)sulfonyl]piperazin-1-Yl}methanone
CID 71589139
2-Cyclohexyl-1-[4-(5-isoquinolylsulfonyl)piperazin-1-yl]ethanone
CID 138753214
(2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[3-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]propanoylamino]hexanamide
CID 70687789
N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide
CID 70687791
N-[[(2S,4R)-4-[(4-methyl-5-isoquinolinyl)sulfonylamino]-2-pyrrolidinyl]methyl]acetamide
CID 53245473
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide
CID 10649665
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 14802492
Isoquinolinesulfon-5-yl-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amide
CID 16748740
N-(2-(4-benzylpiperazin-1-yl)-2-oxoethyl)isoquinoline-5-sulfonamide
CID 16748743

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide?
The IUPAC name of N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide (CID 70689827) is N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide.
What is the SMILES notation for N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide?
The canonical SMILES for N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide is NCCCC[C@@H](NC(=O)CCCCCCCNCCNS(=O)(=O)c1cccc2cnccc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide?
The InChIKey is CKSKEUOKQCFKCD-YAFWASLJSA-N. The full InChI is InChI=1S/C43H75N15O7S/c44-22-8-7-15-34(56-37(59)19-5-2-1-3-9-23-50-28-29-55-66(64,65)36-18-11-14-31-30-51-27-21-32(31)36)40(62)52-24-10-4-6-20-38(60)57-35(17-13-26-54-43(48)49)41(63)58-33(39(45)61)16-12-25-53-42(46)47/h11,14,18,21,27,30,33-35,50,55H,1-10,12-13,15-17,19-20,22-26,28-29,44H2,(H2,45,61)(H,52,62)(H,56,59)(H,57,60)(H,58,63)(H4,46,47,53)(H4,48,49,54)/t33-,34-,35-/m1/s1.
What are the key properties of N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide?
N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide has a molecular weight of 946.24 g/mol, XLogP of -0.70, 37 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]octanamide is sourced from PubChem (CID 70689827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).