4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride

C36H61ClN8O5 — CID 45263881

IUPAC4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride
SMILESCCN(CC)CCNC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C)c(/N=N/N2CCCC2)c1.Cl
InChIInChI=1S/C36H60N8O5.ClH/c1-9-43(10-2)18-15-37-33(46)27-13-14-29(30(22-27)41-42-44-16-11-12-17-44)34(47)39-32(21-26(7)8)36(49)40-31(20-25(5)6)35(48)38-28(23-45)19-24(3)4;/h13-14,22-26,28,31-32H,9-12,15-21H2,1-8H3,(H,37,46)(H,38,48)(H,39,47)(H,40,49);1H/b42-41+;/t28-,31-,32-;/m0./s1
InChIKeyGOCKBXNCKISNST-OMMMEVSZSA-N
MW721.39 g/mol
LogP4.68
Rot. Bonds21

About 4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride

4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride (PubChem CID 45263881) has the molecular formula C36H61ClN8O5 and a molecular weight of 721.39 g/mol. Its IUPAC name is 4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride
PubChem CID45263881
Molecular FormulaC36H61ClN8O5
Molecular Weight721.39 g/mol
Exact Mass720.45
IUPAC Name4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride
SMILESCCN(CC)CCNC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C)c(/N=N/N2CCCC2)c1.Cl
InChIInChI=1S/C36H60N8O5.ClH/c1-9-43(10-2)18-15-37-33(46)27-13-14-29(30(22-27)41-42-44-16-11-12-17-44)34(47)39-32(21-26(7)8)36(49)40-31(20-25(5)6)35(48)38-28(23-45)19-24(3)4;/h13-14,22-26,28,31-32H,9-12,15-21H2,1-8H3,(H,37,46)(H,38,48)(H,39,47)(H,40,49);1H/b42-41+;/t28-,31-,32-;/m0./s1
InChIKeyGOCKBXNCKISNST-OMMMEVSZSA-N
XLogP4.68
TPSA164.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.39
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride?
The IUPAC name of 4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride (CID 45263881) is 4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride.
What is the SMILES notation for 4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride?
The canonical SMILES for 4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride is CCN(CC)CCNC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C)c(/N=N/N2CCCC2)c1.Cl.
What is the InChIKey of 4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride?
The InChIKey is GOCKBXNCKISNST-OMMMEVSZSA-N. The full InChI is InChI=1S/C36H60N8O5.ClH/c1-9-43(10-2)18-15-37-33(46)27-13-14-29(30(22-27)41-42-44-16-11-12-17-44)34(47)39-32(21-26(7)8)36(49)40-31(20-25(5)6)35(48)38-28(23-45)19-24(3)4;/h13-14,22-26,28,31-32H,9-12,15-21H2,1-8H3,(H,37,46)(H,38,48)(H,39,47)(H,40,49);1H/b42-41+;/t28-,31-,32-;/m0./s1.
What are the key properties of 4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride?
4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride has a molecular weight of 721.39 g/mol, XLogP of 4.68, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride is sourced from PubChem (CID 45263881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).