N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide

C43H84N6O4 — CID 59404573

IUPACN-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N1CCN(C)CC1
InChIInChI=1S/C43H84N6O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29-39(50)45-31-26-22-24-30-40(51)46-32-27-25-28-38(47-42(52)41(44)37(3)6-2)43(53)49-35-33-48(4)34-36-49/h37-38,41H,5-36,44H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)/t37-,38-,41-/m0/s1
InChIKeyOLBZQRBTJQAIBU-PCXFPAGCSA-N
MW749.18 g/mol
LogP7.62
Rot. Bonds34

About N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide

N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide (PubChem CID 59404573) has the molecular formula C43H84N6O4 and a molecular weight of 749.18 g/mol. Its IUPAC name is N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide.

Molecular Properties

Compound NameN-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide
PubChem CID59404573
Molecular FormulaC43H84N6O4
Molecular Weight749.18 g/mol
Exact Mass748.66
IUPAC NameN-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N1CCN(C)CC1
InChIInChI=1S/C43H84N6O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29-39(50)45-31-26-22-24-30-40(51)46-32-27-25-28-38(47-42(52)41(44)37(3)6-2)43(53)49-35-33-48(4)34-36-49/h37-38,41H,5-36,44H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)/t37-,38-,41-/m0/s1
InChIKeyOLBZQRBTJQAIBU-PCXFPAGCSA-N
XLogP7.62
TPSA136.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.18
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide with MolForge

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Related Compounds

(2S)-2-amino-3-methyl-N-octadecylpentanamide
CID 58604652
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-2-amino-3-methyl-N-pentylpentanamide
CID 22690936
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
(2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide
CID 139261944
tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid
CID 161457530
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
N-hexyl-6-methylheptanamide
CID 141197249

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide?
The IUPAC name of N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide (CID 59404573) is N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide.
What is the SMILES notation for N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide?
The canonical SMILES for N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide is CCCCCCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide?
The InChIKey is OLBZQRBTJQAIBU-PCXFPAGCSA-N. The full InChI is InChI=1S/C43H84N6O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29-39(50)45-31-26-22-24-30-40(51)46-32-27-25-28-38(47-42(52)41(44)37(3)6-2)43(53)49-35-33-48(4)34-36-49/h37-38,41H,5-36,44H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)/t37-,38-,41-/m0/s1.
What are the key properties of N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide?
N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide has a molecular weight of 749.18 g/mol, XLogP of 7.62, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-6-oxohexyl]icosanamide is sourced from PubChem (CID 59404573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).