N-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide

C31H49N13O6S — CID 70689876

IUPACN-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide
SMILESNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1CCN(C(=O)CNCCNS(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C31H49N13O6S/c32-27(46)23(5-2-11-39-30(33)34)42-29(48)24(6-3-12-40-31(35)36)43-28(47)20-9-16-44(17-10-20)26(45)19-38-14-15-41-51(49,50)25-7-1-4-21-18-37-13-8-22(21)25/h1,4,7-8,13,18,20,23-24,38,41H,2-3,5-6,9-12,14-17,19H2,(H2,32,46)(H,42,48)(H,43,47)(H4,33,34,39)(H4,35,36,40)/t23-,24-/m1/s1
InChIKeyDRMRYISKGQXVPA-DNQXCXABSA-N
MW731.89 g/mol
LogP-3.10
Rot. Bonds20

About N-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide

N-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide (PubChem CID 70689876) has the molecular formula C31H49N13O6S and a molecular weight of 731.89 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide
PubChem CID70689876
Molecular FormulaC31H49N13O6S
Molecular Weight731.89 g/mol
Exact Mass731.36
IUPAC NameN-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide
SMILESNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1CCN(C(=O)CNCCNS(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C31H49N13O6S/c32-27(46)23(5-2-11-39-30(33)34)42-29(48)24(6-3-12-40-31(35)36)43-28(47)20-9-16-44(17-10-20)26(45)19-38-14-15-41-51(49,50)25-7-1-4-21-18-37-13-8-22(21)25/h1,4,7-8,13,18,20,23-24,38,41H,2-3,5-6,9-12,14-17,19H2,(H2,32,46)(H,42,48)(H,43,47)(H4,33,34,39)(H4,35,36,40)/t23-,24-/m1/s1
InChIKeyDRMRYISKGQXVPA-DNQXCXABSA-N
XLogP-3.10
TPSA321.49 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.89
LogP ≤ 5-3.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-(5-Isoquinolinylsulfonyl)-2-Methylpiperazine
CID 3542
iso-H 7
CID 1352
glycyl-H 1152
CID 11976582
5-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline
CID 449240
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
N-[4-Guanidino-1-(thiazole-2-carbonyl)-butyl]-2-[4-(isoquinoline-5-sulfonyl)-2-oxo-piperazin-1-yl]-acetamide
CID 44376028
(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
US8569313, Inhibitor 10
CID 44569889

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide?
The IUPAC name of N-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide (CID 70689876) is N-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide is NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1CCN(C(=O)CNCCNS(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of N-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide?
The InChIKey is DRMRYISKGQXVPA-DNQXCXABSA-N. The full InChI is InChI=1S/C31H49N13O6S/c32-27(46)23(5-2-11-39-30(33)34)42-29(48)24(6-3-12-40-31(35)36)43-28(47)20-9-16-44(17-10-20)26(45)19-38-14-15-41-51(49,50)25-7-1-4-21-18-37-13-8-22(21)25/h1,4,7-8,13,18,20,23-24,38,41H,2-3,5-6,9-12,14-17,19H2,(H2,32,46)(H,42,48)(H,43,47)(H4,33,34,39)(H4,35,36,40)/t23-,24-/m1/s1.
What are the key properties of N-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide?
N-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide has a molecular weight of 731.89 g/mol, XLogP of -3.10, 20 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 70689876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).