N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide

C31H62N10O10 — CID 58858895

IUPACN'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
SMILESNCCCC[C@H](NC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCN)C(=O)NCCCC[C@H](NCN)C(N)=O
InChIInChI=1S/C31H62N10O10/c32-10-3-1-7-25(31(47)38-11-4-2-6-24(30(35)46)39-22-33)41-27(43)9-5-8-26(42)36-12-14-48-16-18-50-20-28(44)37-13-15-49-17-19-51-21-29(45)40-23-34/h24-25,39H,1-23,32-34H2,(H2,35,46)(H,36,42)(H,37,44)(H,38,47)(H,40,45)(H,41,43)/t24-,25-/m0/s1
InChIKeyMFLDYZIQNXBKMO-DQEYMECFSA-N
MW734.90 g/mol
LogP-4.25
Rot. Bonds35

About N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide

N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide (PubChem CID 58858895) has the molecular formula C31H62N10O10 and a molecular weight of 734.90 g/mol. Its IUPAC name is N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide.

Molecular Properties

Compound NameN'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
PubChem CID58858895
Molecular FormulaC31H62N10O10
Molecular Weight734.90 g/mol
Exact Mass734.47
IUPAC NameN'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
SMILESNCCCC[C@H](NC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCN)C(=O)NCCCC[C@H](NCN)C(N)=O
InChIInChI=1S/C31H62N10O10/c32-10-3-1-7-25(31(47)38-11-4-2-6-24(30(35)46)39-22-33)41-27(43)9-5-8-26(42)36-12-14-48-16-18-50-20-28(44)37-13-15-49-17-19-51-21-29(45)40-23-34/h24-25,39H,1-23,32-34H2,(H2,35,46)(H,36,42)(H,37,44)(H,38,47)(H,40,45)(H,41,43)/t24-,25-/m0/s1
InChIKeyMFLDYZIQNXBKMO-DQEYMECFSA-N
XLogP-4.25
TPSA315.60 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 5-4.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide with MolForge

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Related Compounds

N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
CID 89335001
N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide
CID 162478353
11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
CID 174271229
12-amino-N-[6-amino-1-[[12-[[6-amino-1-[[12-[(1,6-diamino-1-oxohexan-2-yl)amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 25144019
8-amino-N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-2-yl)amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]octanamide
CID 71591729
5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid
CID 58013715
(2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide
CID 129175533
11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
CID 174154873
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 86674620
2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide
CID 144955525
N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
CID 90943673
N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide
CID 162073542

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
The IUPAC name of N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide (CID 58858895) is N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide.
What is the SMILES notation for N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
The canonical SMILES for N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide is NCCCC[C@H](NC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCN)C(=O)NCCCC[C@H](NCN)C(N)=O.
What is the InChIKey of N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
The InChIKey is MFLDYZIQNXBKMO-DQEYMECFSA-N. The full InChI is InChI=1S/C31H62N10O10/c32-10-3-1-7-25(31(47)38-11-4-2-6-24(30(35)46)39-22-33)41-27(43)9-5-8-26(42)36-12-14-48-16-18-50-20-28(44)37-13-15-49-17-19-51-21-29(45)40-23-34/h24-25,39H,1-23,32-34H2,(H2,35,46)(H,36,42)(H,37,44)(H,38,47)(H,40,45)(H,41,43)/t24-,25-/m0/s1.
What are the key properties of N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide has a molecular weight of 734.90 g/mol, XLogP of -4.25, 35 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 58858895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).