9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide

C60H115N9O8 — CID 90336979

IUPAC9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide
SMILESNCCCCCC(=O)C(CCCCN)CC(=O)CCCCCNC(=O)C(CCCCCN)CC(=O)CCCCCNC(=O)CC(CCCCCNC(=O)CC(CCCCCN)C(=O)CCCCCN)C(=O)CCCCCN
InChIInChI=1S/C60H115N9O8/c61-36-18-1-9-27-50(56(73)34-15-4-21-39-64)47-58(75)67-42-24-6-11-28-51(57(74)35-16-5-22-40-65)48-59(76)68-43-25-7-12-32-54(71)46-52(30-10-2-19-37-62)60(77)69-44-26-8-13-31-53(70)45-49(29-17-23-41-66)55(72)33-14-3-20-38-63/h49-52H,1-48,61-66H2,(H,67,75)(H,68,76)(H,69,77)
InChIKeyHEPAFOCFSWBCKM-UHFFFAOYSA-N
MW1090.63 g/mol
LogP7.61
Rot. Bonds59

About 9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide

9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide (PubChem CID 90336979) has the molecular formula C60H115N9O8 and a molecular weight of 1090.63 g/mol. Its IUPAC name is 9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide.

Molecular Properties

Compound Name9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide
PubChem CID90336979
Molecular FormulaC60H115N9O8
Molecular Weight1090.63 g/mol
Exact Mass1089.89
IUPAC Name9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide
SMILESNCCCCCC(=O)C(CCCCN)CC(=O)CCCCCNC(=O)C(CCCCCN)CC(=O)CCCCCNC(=O)CC(CCCCCNC(=O)CC(CCCCCN)C(=O)CCCCCN)C(=O)CCCCCN
InChIInChI=1S/C60H115N9O8/c61-36-18-1-9-27-50(56(73)34-15-4-21-39-64)47-58(75)67-42-24-6-11-28-51(57(74)35-16-5-22-40-65)48-59(76)68-43-25-7-12-32-54(71)46-52(30-10-2-19-37-62)60(77)69-44-26-8-13-31-53(70)45-49(29-17-23-41-66)55(72)33-14-3-20-38-63/h49-52H,1-48,61-66H2,(H,67,75)(H,68,76)(H,69,77)
InChIKeyHEPAFOCFSWBCKM-UHFFFAOYSA-N
XLogP7.61
TPSA328.77 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds59
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001090.63
LogP ≤ 57.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide with MolForge

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Related Compounds

9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide
CID 163924459
N-[10-[[10-[(10-acetyl-14-amino-8-oxotetradecyl)carbamoyl]-14-amino-8-oxotetradecyl]carbamoyl]-14-amino-8-oxotetradecyl]-2-(4-aminobutyl)-4-oxododecanamide;N-[14-amino-10-[[14-amino-10-[[14-amino-10-(methylcarbamoyl)-8-oxotetradecyl]carbamoyl]-8-oxotetradecyl]carbamoyl]-8-oxotetradecyl]-2-(4-aminobutyl)-4-oxopentadecanamide
CID 158476052
11-(4-aminobutyl)henicosane-2,9,12,19-tetrone
CID 163693640
13-amino-N-(6-aminohexyl)-6-oxotridecanamide
CID 157314658
(2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide
CID 160806867
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CID 155107995
6-amino-N-(7-aminoheptyl)hexanamide
CID 56980494
N,N'-bis(12-aminododecyl)octanediamide
CID 58602052
5-amino-N-(11-oxododecyl)pentanamide
CID 171093439
(2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 165024771
(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid
CID 58195957
N,N'-bis(6-aminohexyl)-2-(6-aminohexylamino)butanediamide
CID 19920859

Frequently Asked Questions

What is the IUPAC name of 9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide?
The IUPAC name of 9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide (CID 90336979) is 9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide.
What is the SMILES notation for 9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide?
The canonical SMILES for 9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide is NCCCCCC(=O)C(CCCCN)CC(=O)CCCCCNC(=O)C(CCCCCN)CC(=O)CCCCCNC(=O)CC(CCCCCNC(=O)CC(CCCCCN)C(=O)CCCCCN)C(=O)CCCCCN.
What is the InChIKey of 9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide?
The InChIKey is HEPAFOCFSWBCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H115N9O8/c61-36-18-1-9-27-50(56(73)34-15-4-21-39-64)47-58(75)67-42-24-6-11-28-51(57(74)35-16-5-22-40-65)48-59(76)68-43-25-7-12-32-54(71)46-52(30-10-2-19-37-62)60(77)69-44-26-8-13-31-53(70)45-49(29-17-23-41-66)55(72)33-14-3-20-38-63/h49-52H,1-48,61-66H2,(H,67,75)(H,68,76)(H,69,77).
What are the key properties of 9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide?
9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide has a molecular weight of 1090.63 g/mol, XLogP of 7.61, 59 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide is sourced from PubChem (CID 90336979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).