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

C28H45N13O6S — CID 70685634

IUPAC(2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]amino]propanoylamino]pentanoyl]amino]pentanamide
SMILESNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCNC(=O)CNCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C28H45N13O6S/c29-25(44)20(5-2-10-37-27(30)31)41-26(45)21(6-3-11-38-28(32)33)40-23(42)9-13-36-24(43)17-35-14-15-39-48(46,47)22-7-1-4-18-16-34-12-8-19(18)22/h1,4,7-8,12,16,20-21,35,39H,2-3,5-6,9-11,13-15,17H2,(H2,29,44)(H,36,43)(H,40,42)(H,41,45)(H4,30,31,37)(H4,32,33,38)/t20-,21-/m1/s1
InChIKeyPXZDRIHYOCWBAB-NHCUHLMSSA-N
MW691.82 g/mol
LogP-3.83
Rot. Bonds22

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

(2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]amino]propanoylamino]pentanoyl]amino]pentanamide (PubChem CID 70685634) has the molecular formula C28H45N13O6S and a molecular weight of 691.82 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]amino]propanoylamino]pentanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]amino]propanoylamino]pentanoyl]amino]pentanamide
PubChem CID70685634
Molecular FormulaC28H45N13O6S
Molecular Weight691.82 g/mol
Exact Mass691.33
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]amino]propanoylamino]pentanoyl]amino]pentanamide
SMILESNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCNC(=O)CNCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C28H45N13O6S/c29-25(44)20(5-2-10-37-27(30)31)41-26(45)21(6-3-11-38-28(32)33)40-23(42)9-13-36-24(43)17-35-14-15-39-48(46,47)22-7-1-4-18-16-34-12-8-19(18)22/h1,4,7-8,12,16,20-21,35,39H,2-3,5-6,9-11,13-15,17H2,(H2,29,44)(H,36,43)(H,40,42)(H,41,45)(H4,30,31,37)(H4,32,33,38)/t20-,21-/m1/s1
InChIKeyPXZDRIHYOCWBAB-NHCUHLMSSA-N
XLogP-3.83
TPSA330.28 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.82
LogP ≤ 5-3.83
H-Bond Donors ≤ 510
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]amino]propanoylamino]pentanoyl]amino]pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]amino]propanoylamino]pentanoyl]amino]pentanamide (CID 70685634) is (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]amino]propanoylamino]pentanoyl]amino]pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]amino]propanoylamino]pentanoyl]amino]pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]amino]propanoylamino]pentanoyl]amino]pentanamide is NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCNC(=O)CNCCNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]amino]propanoylamino]pentanoyl]amino]pentanamide?
The InChIKey is PXZDRIHYOCWBAB-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H45N13O6S/c29-25(44)20(5-2-10-37-27(30)31)41-26(45)21(6-3-11-38-28(32)33)40-23(42)9-13-36-24(43)17-35-14-15-39-48(46,47)22-7-1-4-18-16-34-12-8-19(18)22/h1,4,7-8,12,16,20-21,35,39H,2-3,5-6,9-11,13-15,17H2,(H2,29,44)(H,36,43)(H,40,42)(H,41,45)(H4,30,31,37)(H4,32,33,38)/t20-,21-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]amino]propanoylamino]pentanoyl]amino]pentanamide?
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]amino]propanoylamino]pentanoyl]amino]pentanamide has a molecular weight of 691.82 g/mol, XLogP of -3.83, 22 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-[3-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]acetyl]amino]propanoylamino]pentanoyl]amino]pentanamide is sourced from PubChem (CID 70685634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).