4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one

C29H61N5O4 — CID 89412076

IUPAC4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one
SMILESCOC(C)(C)CCOC(C)(C)CCNC(C)(C)C(=O)C(CCCCN)NC(C)(C)C(=O)C(N)CCCCN
InChIInChI=1S/C29H61N5O4/c1-26(2,37-9)17-21-38-27(3,4)16-20-33-28(5,6)25(36)23(15-11-13-19-31)34-29(7,8)24(35)22(32)14-10-12-18-30/h22-23,33-34H,10-21,30-32H2,1-9H3
InChIKeyLOPFORQVDWPSHK-UHFFFAOYSA-N
MW543.84 g/mol
LogP2.82
Rot. Bonds23

About 4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one

4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one (PubChem CID 89412076) has the molecular formula C29H61N5O4 and a molecular weight of 543.84 g/mol. Its IUPAC name is 4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one.

Molecular Properties

Compound Name4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one
PubChem CID89412076
Molecular FormulaC29H61N5O4
Molecular Weight543.84 g/mol
Exact Mass543.47
IUPAC Name4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one
SMILESCOC(C)(C)CCOC(C)(C)CCNC(C)(C)C(=O)C(CCCCN)NC(C)(C)C(=O)C(N)CCCCN
InChIInChI=1S/C29H61N5O4/c1-26(2,37-9)17-21-38-27(3,4)16-20-33-28(5,6)25(36)23(15-11-13-19-31)34-29(7,8)24(35)22(32)14-10-12-18-30/h22-23,33-34H,10-21,30-32H2,1-9H3
InChIKeyLOPFORQVDWPSHK-UHFFFAOYSA-N
XLogP2.82
TPSA154.72 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.84
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one
CID 144530213
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine
CID 88566862
2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide
CID 123542665
(3-methoxy-3-methylbutyl) 4-amino-2-methylbutanoate
CID 106666034
4-(3-methoxy-3-methylbutoxy)-4-methylpentan-1-ol
CID 170009716
(2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide
CID 163596599
(5S)-5,9-diamino-3,3-dimethylnonan-4-one
CID 166782124
(3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide
CID 138534379
10-methoxy-2,10-dimethylundecanoic acid
CID 138478645
4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one
CID 139474804
ethyl 6-methoxy-2,6-dimethylheptanoate
CID 118230502
N-(2-aminoethyl)-2,2-dimethyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutanamide
CID 129027495

Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one?
The IUPAC name of 4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one (CID 89412076) is 4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one.
What is the SMILES notation for 4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one?
The canonical SMILES for 4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one is COC(C)(C)CCOC(C)(C)CCNC(C)(C)C(=O)C(CCCCN)NC(C)(C)C(=O)C(N)CCCCN.
What is the InChIKey of 4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one?
The InChIKey is LOPFORQVDWPSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61N5O4/c1-26(2,37-9)17-21-38-27(3,4)16-20-33-28(5,6)25(36)23(15-11-13-19-31)34-29(7,8)24(35)22(32)14-10-12-18-30/h22-23,33-34H,10-21,30-32H2,1-9H3.
What are the key properties of 4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one?
4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one has a molecular weight of 543.84 g/mol, XLogP of 2.82, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-2-[[8-amino-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-3-oxooctan-4-yl]amino]-2-methyloctan-3-one is sourced from PubChem (CID 89412076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).