N'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide

C34H66N10O7 — CID 58925268

IUPACN'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide
SMILESCN[C@H](CCCCNCC(=O)CNCNC(=O)CCCC(=O)NCNCC(=O)CNCCCC[C@H](C)C(N)=O)C(=O)NCCCC[C@@H](C)C(N)=O
InChIInChI=1S/C34H66N10O7/c1-25(32(35)49)11-4-7-16-38-19-27(45)21-40-23-43-30(47)14-10-15-31(48)44-24-41-22-28(46)20-39-17-8-6-13-29(37-3)34(51)42-18-9-5-12-26(2)33(36)50/h25-26,29,37-41H,4-24H2,1-3H3,(H2,35,49)(H2,36,50)(H,42,51)(H,43,47)(H,44,48)/t25-,26+,29+/m0/s1
InChIKeyCBWLITGXUYAQEH-IWVFXYMLSA-N
MW726.96 g/mol
LogP-1.74
Rot. Bonds35

About N'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide

N'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide (PubChem CID 58925268) has the molecular formula C34H66N10O7 and a molecular weight of 726.96 g/mol. Its IUPAC name is N'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide.

Molecular Properties

Compound NameN'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide
PubChem CID58925268
Molecular FormulaC34H66N10O7
Molecular Weight726.96 g/mol
Exact Mass726.51
IUPAC NameN'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide
SMILESCN[C@H](CCCCNCC(=O)CNCNC(=O)CCCC(=O)NCNCC(=O)CNCCCC[C@H](C)C(N)=O)C(=O)NCCCC[C@@H](C)C(N)=O
InChIInChI=1S/C34H66N10O7/c1-25(32(35)49)11-4-7-16-38-19-27(45)21-40-23-43-30(47)14-10-15-31(48)44-24-41-22-28(46)20-39-17-8-6-13-29(37-3)34(51)42-18-9-5-12-26(2)33(36)50/h25-26,29,37-41H,4-24H2,1-3H3,(H2,35,49)(H2,36,50)(H,42,51)(H,43,47)(H,44,48)/t25-,26+,29+/m0/s1
InChIKeyCBWLITGXUYAQEH-IWVFXYMLSA-N
XLogP-1.74
TPSA267.77 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.96
LogP ≤ 5-1.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide with MolForge

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Related Compounds

N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
N-(2-amino-2-oxoethyl)-2,6-bis(methylamino)hexanamide
CID 58661389
(2S)-N-[(5S)-6-amino-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide;(2S)-2,6-bis(methylamino)hexanamide
CID 160758777
(2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide
CID 90324114
(2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide
CID 89221767
2-(methylamino)-N-(5-methylhexyl)butanediamide
CID 146635024
N-[6-[[6-amino-2-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexyl]dodecanamide
CID 174243658
(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
(2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide
CID 59170607
N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide
CID 166897489
3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid
CID 162702217
6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid
CID 171621768

Frequently Asked Questions

What is the IUPAC name of N'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide?
The IUPAC name of N'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide (CID 58925268) is N'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide.
What is the SMILES notation for N'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide?
The canonical SMILES for N'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide is CN[C@H](CCCCNCC(=O)CNCNC(=O)CCCC(=O)NCNCC(=O)CNCCCC[C@H](C)C(N)=O)C(=O)NCCCC[C@@H](C)C(N)=O.
What is the InChIKey of N'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide?
The InChIKey is CBWLITGXUYAQEH-IWVFXYMLSA-N. The full InChI is InChI=1S/C34H66N10O7/c1-25(32(35)49)11-4-7-16-38-19-27(45)21-40-23-43-30(47)14-10-15-31(48)44-24-41-22-28(46)20-39-17-8-6-13-29(37-3)34(51)42-18-9-5-12-26(2)33(36)50/h25-26,29,37-41H,4-24H2,1-3H3,(H2,35,49)(H2,36,50)(H,42,51)(H,43,47)(H,44,48)/t25-,26+,29+/m0/s1.
What are the key properties of N'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide?
N'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide has a molecular weight of 726.96 g/mol, XLogP of -1.74, 35 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide is sourced from PubChem (CID 58925268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).