(2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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

C43H72N16O9S — CID 70683589

IUPAC(2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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
SMILESC=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCNC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIInChI=1S/C43H72N16O9S/c1-29(45)51-20-8-12-32(40(46)64)59-42(66)34(13-9-21-55-43(47)48)58-36(60)15-3-2-6-19-54-41(65)33(11-4-5-18-44)57-37(61)17-23-52-38(62)27-50-28-39(63)53-24-25-56-69(67,68)35-14-7-10-30-26-49-22-16-31(30)35/h7,10,14,16,22,26,32-34,50-51,56H,1-6,8-9,11-13,15,17-21,23-25,27-28,44-45H2,(H2,46,64)(H,52,62)(H,53,63)(H,54,65)(H,57,61)(H,58,60)(H,59,66)(H4,47,48,55)/t32-,33-,34-/m1/s1
InChIKeyGRNNWKAWCAPXGN-CKOYEXALSA-N
MW989.22 g/mol
LogP-3.68
Rot. Bonds37

About (2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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

(2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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 (PubChem CID 70683589) has the molecular formula C43H72N16O9S and a molecular weight of 989.22 g/mol. Its IUPAC name is (2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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.

Molecular Properties

Compound Name(2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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
PubChem CID70683589
Molecular FormulaC43H72N16O9S
Molecular Weight989.22 g/mol
Exact Mass988.54
IUPAC Name(2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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
SMILESC=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCNC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIInChI=1S/C43H72N16O9S/c1-29(45)51-20-8-12-32(40(46)64)59-42(66)34(13-9-21-55-43(47)48)58-36(60)15-3-2-6-19-54-41(65)33(11-4-5-18-44)57-37(61)17-23-52-38(62)27-50-28-39(63)53-24-25-56-69(67,68)35-14-7-10-30-26-49-22-16-31(30)35/h7,10,14,16,22,26,32-34,50-51,56H,1-6,8-9,11-13,15,17-21,23-25,27-28,44-45H2,(H2,46,64)(H,52,62)(H,53,63)(H,54,65)(H,57,61)(H,58,60)(H,59,66)(H4,47,48,55)/t32-,33-,34-/m1/s1
InChIKeyGRNNWKAWCAPXGN-CKOYEXALSA-N
XLogP-3.68
TPSA417.25 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.22
LogP ≤ 5-3.68
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

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 (2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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 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

CID 16121514
CID 16121514
CID 70687789
CID 70687789
CID 70687791
CID 70687791
CID 53245473
CID 53245473
CID 10649665
CID 10649665
CID 14802492
CID 14802492
CID 16748740
CID 16748740
CID 44378557
CID 44378557
CID 70681466
CID 70681466
CID 70685634
CID 70685634
CID 70685639
CID 70685639
CID 70685693
CID 70685693

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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?
The IUPAC name of (2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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 70683589) is (2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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.
What is the SMILES notation for (2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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?
The canonical SMILES for (2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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 is C=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCNC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O.
What is the InChIKey of (2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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?
The InChIKey is GRNNWKAWCAPXGN-CKOYEXALSA-N. The full InChI is InChI=1S/C43H72N16O9S/c1-29(45)51-20-8-12-32(40(46)64)59-42(66)34(13-9-21-55-43(47)48)58-36(60)15-3-2-6-19-54-41(65)33(11-4-5-18-44)57-37(61)17-23-52-38(62)27-50-28-39(63)53-24-25-56-69(67,68)35-14-7-10-30-26-49-22-16-31(30)35/h7,10,14,16,22,26,32-34,50-51,56H,1-6,8-9,11-13,15,17-21,23-25,27-28,44-45H2,(H2,46,64)(H,52,62)(H,53,63)(H,54,65)(H,57,61)(H,58,60)(H,59,66)(H4,47,48,55)/t32-,33-,34-/m1/s1.
What are the key properties of (2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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?
(2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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 has a molecular weight of 989.22 g/mol, XLogP of -3.68, 37 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(1-aminoethenylamino)-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 is sourced from PubChem (CID 70683589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).