N'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide

C37H70N8O9 — CID 58695180

IUPACN'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide
SMILESCC(=O)NCCOCCOCCC(=O)NCCCC[C@@H](C=O)NC(=O)CCCC(=O)NCCC(CCNC(C)(C)/C(C)=N\O)CCNC(C)(C)/C(C)=N\O
InChIInChI=1S/C37H70N8O9/c1-28(44-51)36(4,5)41-20-15-31(16-21-42-37(6,7)29(2)45-52)14-19-40-33(48)12-10-13-35(50)43-32(27-46)11-8-9-18-39-34(49)17-23-53-25-26-54-24-22-38-30(3)47/h27,31-32,41-42,51-52H,8-26H2,1-7H3,(H,38,47)(H,39,49)(H,40,48)(H,43,50)/b44-28-,45-29-/t32-/m0/s1
InChIKeyZTLAOLGLZNLLDN-RGOCSQHFSA-N
MW771.01 g/mol
LogP2.03
Rot. Bonds33

About N'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide

N'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-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 58695180) has the molecular formula C37H70N8O9 and a molecular weight of 771.01 g/mol. Its IUPAC name is N'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-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'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide
PubChem CID58695180
Molecular FormulaC37H70N8O9
Molecular Weight771.01 g/mol
Exact Mass770.53
IUPAC NameN'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide
SMILESCC(=O)NCCOCCOCCC(=O)NCCCC[C@@H](C=O)NC(=O)CCCC(=O)NCCC(CCNC(C)(C)/C(C)=N\O)CCNC(C)(C)/C(C)=N\O
InChIInChI=1S/C37H70N8O9/c1-28(44-51)36(4,5)41-20-15-31(16-21-42-37(6,7)29(2)45-52)14-19-40-33(48)12-10-13-35(50)43-32(27-46)11-8-9-18-39-34(49)17-23-53-25-26-54-24-22-38-30(3)47/h27,31-32,41-42,51-52H,8-26H2,1-7H3,(H,38,47)(H,39,49)(H,40,48)(H,43,50)/b44-28-,45-29-/t32-/m0/s1
InChIKeyZTLAOLGLZNLLDN-RGOCSQHFSA-N
XLogP2.03
TPSA241.17 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.01
LogP ≤ 52.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-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'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide (CID 58695180) is N'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-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'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-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'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide is CC(=O)NCCOCCOCCC(=O)NCCCC[C@@H](C=O)NC(=O)CCCC(=O)NCCC(CCNC(C)(C)/C(C)=N\O)CCNC(C)(C)/C(C)=N\O.
What is the InChIKey of N'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-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 ZTLAOLGLZNLLDN-RGOCSQHFSA-N. The full InChI is InChI=1S/C37H70N8O9/c1-28(44-51)36(4,5)41-20-15-31(16-21-42-37(6,7)29(2)45-52)14-19-40-33(48)12-10-13-35(50)43-32(27-46)11-8-9-18-39-34(49)17-23-53-25-26-54-24-22-38-30(3)47/h27,31-32,41-42,51-52H,8-26H2,1-7H3,(H,38,47)(H,39,49)(H,40,48)(H,43,50)/b44-28-,45-29-/t32-/m0/s1.
What are the key properties of N'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?
N'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-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 771.01 g/mol, XLogP of 2.03, 33 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-6-[3-[2-(2-acetamidoethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]-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 58695180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).