(2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide

C39H66N16O8S — CID 70681466

IUPAC(2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)CNCC(=O)NCCNS(=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/C39H66N16O8S/c40-16-4-3-10-29(54-34(58)25-47-24-33(57)48-21-22-52-64(62,63)31-13-6-9-26-23-46-20-15-27(26)31)36(60)49-17-5-1-2-14-32(56)53-30(12-8-19-51-39(44)45)37(61)55-28(35(41)59)11-7-18-50-38(42)43/h6,9,13,15,20,23,28-30,47,52H,1-5,7-8,10-12,14,16-19,21-22,24-25,40H2,(H2,41,59)(H,48,57)(H,49,60)(H,53,56)(H,54,58)(H,55,61)(H4,42,43,50)(H4,44,45,51)/t28-,29+,30-/m1/s1
InChIKeyZNHOGEYKWPVSOO-DYIKCSJPSA-N
MW919.13 g/mol
LogP-3.93
Rot. Bonds33

About (2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide

(2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide (PubChem CID 70681466) has the molecular formula C39H66N16O8S and a molecular weight of 919.13 g/mol. Its IUPAC name is (2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide
PubChem CID70681466
Molecular FormulaC39H66N16O8S
Molecular Weight919.13 g/mol
Exact Mass918.50
IUPAC Name(2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)CNCC(=O)NCCNS(=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/C39H66N16O8S/c40-16-4-3-10-29(54-34(58)25-47-24-33(57)48-21-22-52-64(62,63)31-13-6-9-26-23-46-20-15-27(26)31)36(60)49-17-5-1-2-14-32(56)53-30(12-8-19-51-39(44)45)37(61)55-28(35(41)59)11-7-18-50-38(42)43/h6,9,13,15,20,23,28-30,47,52H,1-5,7-8,10-12,14,16-19,21-22,24-25,40H2,(H2,41,59)(H,48,57)(H,49,60)(H,53,56)(H,54,58)(H,55,61)(H4,42,43,50)(H4,44,45,51)/t28-,29+,30-/m1/s1
InChIKeyZNHOGEYKWPVSOO-DYIKCSJPSA-N
XLogP-3.93
TPSA414.50 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.13
LogP ≤ 5-3.93
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

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 (2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide (CID 70681466) is (2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide is NCCCC[C@H](NC(=O)CNCC(=O)NCCNS(=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 (2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide?
The InChIKey is ZNHOGEYKWPVSOO-DYIKCSJPSA-N. The full InChI is InChI=1S/C39H66N16O8S/c40-16-4-3-10-29(54-34(58)25-47-24-33(57)48-21-22-52-64(62,63)31-13-6-9-26-23-46-20-15-27(26)31)36(60)49-17-5-1-2-14-32(56)53-30(12-8-19-51-39(44)45)37(61)55-28(35(41)59)11-7-18-50-38(42)43/h6,9,13,15,20,23,28-30,47,52H,1-5,7-8,10-12,14,16-19,21-22,24-25,40H2,(H2,41,59)(H,48,57)(H,49,60)(H,53,56)(H,54,58)(H,55,61)(H4,42,43,50)(H4,44,45,51)/t28-,29+,30-/m1/s1.
What are the key properties of (2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide?
(2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide has a molecular weight of 919.13 g/mol, XLogP of -3.93, 33 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]hexanamide is sourced from PubChem (CID 70681466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).