(2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide

C26H42N12O5S — CID 70685693

IUPAC(2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide
SMILESNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCNCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C26H42N12O5S/c27-23(40)19(5-2-10-34-25(28)29)38-24(41)20(6-3-11-35-26(30)31)37-22(39)9-13-32-14-15-36-44(42,43)21-7-1-4-17-16-33-12-8-18(17)21/h1,4,7-8,12,16,19-20,32,36H,2-3,5-6,9-11,13-15H2,(H2,27,40)(H,37,39)(H,38,41)(H4,28,29,34)(H4,30,31,35)/t19-,20-/m1/s1
InChIKeyILPGUIBQVHEQQT-WOJBJXKFSA-N
MW634.77 g/mol
LogP-2.95
Rot. Bonds20

About (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide

(2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide (PubChem CID 70685693) has the molecular formula C26H42N12O5S and a molecular weight of 634.77 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide
PubChem CID70685693
Molecular FormulaC26H42N12O5S
Molecular Weight634.77 g/mol
Exact Mass634.31
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide
SMILESNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCNCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C26H42N12O5S/c27-23(40)19(5-2-10-34-25(28)29)38-24(41)20(6-3-11-35-26(30)31)37-22(39)9-13-32-14-15-36-44(42,43)21-7-1-4-17-16-33-12-8-18(17)21/h1,4,7-8,12,16,19-20,32,36H,2-3,5-6,9-11,13-15H2,(H2,27,40)(H,37,39)(H,38,41)(H4,28,29,34)(H4,30,31,35)/t19-,20-/m1/s1
InChIKeyILPGUIBQVHEQQT-WOJBJXKFSA-N
XLogP-2.95
TPSA301.18 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 5-2.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide (CID 70685693) is (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide is NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCNCCNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide?
The InChIKey is ILPGUIBQVHEQQT-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H42N12O5S/c27-23(40)19(5-2-10-34-25(28)29)38-24(41)20(6-3-11-35-26(30)31)37-22(39)9-13-32-14-15-36-44(42,43)21-7-1-4-17-16-33-12-8-18(17)21/h1,4,7-8,12,16,19-20,32,36H,2-3,5-6,9-11,13-15H2,(H2,27,40)(H,37,39)(H,38,41)(H4,28,29,34)(H4,30,31,35)/t19-,20-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide?
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide has a molecular weight of 634.77 g/mol, XLogP of -2.95, 20 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propanoylamino]pentanoyl]amino]pentanamide is sourced from PubChem (CID 70685693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).