N'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide

C28H56N8O4 — CID 59847627

IUPACN'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide
SMILESC/C(=N/O)C(C)(C)NCCC(CCNC(=O)CCCC(=O)NC1CC[C@@H](N)[C@@H](N)C1)CCNC(C)(C)/C(C)=N\O
InChIInChI=1S/C28H56N8O4/c1-19(35-39)27(3,4)32-16-13-21(14-17-33-28(5,6)20(2)36-40)12-15-31-25(37)8-7-9-26(38)34-22-10-11-23(29)24(30)18-22/h21-24,32-33,39-40H,7-18,29-30H2,1-6H3,(H,31,37)(H,34,38)/b35-19-,36-20-/t22?,23-,24+/m1/s1
InChIKeyYEURJLGXAQLEGG-UTHQJALQSA-N
MW568.81 g/mol
LogP1.82
Rot. Bonds18

About N'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide

N'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide (PubChem CID 59847627) has the molecular formula C28H56N8O4 and a molecular weight of 568.81 g/mol. Its IUPAC name is N'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide.

Molecular Properties

Compound NameN'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide
PubChem CID59847627
Molecular FormulaC28H56N8O4
Molecular Weight568.81 g/mol
Exact Mass568.44
IUPAC NameN'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide
SMILESC/C(=N/O)C(C)(C)NCCC(CCNC(=O)CCCC(=O)NC1CC[C@@H](N)[C@@H](N)C1)CCNC(C)(C)/C(C)=N\O
InChIInChI=1S/C28H56N8O4/c1-19(35-39)27(3,4)32-16-13-21(14-17-33-28(5,6)20(2)36-40)12-15-31-25(37)8-7-9-26(38)34-22-10-11-23(29)24(30)18-22/h21-24,32-33,39-40H,7-18,29-30H2,1-6H3,(H,31,37)(H,34,38)/b35-19-,36-20-/t22?,23-,24+/m1/s1
InChIKeyYEURJLGXAQLEGG-UTHQJALQSA-N
XLogP1.82
TPSA199.48 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 51.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?
The IUPAC name of N'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide (CID 59847627) is N'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide.
What is the SMILES notation for N'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?
The canonical SMILES for N'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide is C/C(=N/O)C(C)(C)NCCC(CCNC(=O)CCCC(=O)NC1CC[C@@H](N)[C@@H](N)C1)CCNC(C)(C)/C(C)=N\O.
What is the InChIKey of N'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?
The InChIKey is YEURJLGXAQLEGG-UTHQJALQSA-N. The full InChI is InChI=1S/C28H56N8O4/c1-19(35-39)27(3,4)32-16-13-21(14-17-33-28(5,6)20(2)36-40)12-15-31-25(37)8-7-9-26(38)34-22-10-11-23(29)24(30)18-22/h21-24,32-33,39-40H,7-18,29-30H2,1-6H3,(H,31,37)(H,34,38)/b35-19-,36-20-/t22?,23-,24+/m1/s1.
What are the key properties of N'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?
N'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide has a molecular weight of 568.81 g/mol, XLogP of 1.82, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,4R)-3,4-diaminocyclohexyl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide is sourced from PubChem (CID 59847627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).