N-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide

C30H55N3O6 — CID 166897401

IUPACN-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide
SMILESCC(C)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)C(C)C)C(O)C(C)C)C(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C30H55N3O6/c1-17(2)25(34)14-11-23(29(38)19(5)6)32-27(36)16-13-24(30(39)20(7)8)33-26(35)15-12-22(31-21(9)10)28(37)18(3)4/h17-24,29,31,38H,11-16H2,1-10H3,(H,32,36)(H,33,35)
InChIKeySQBRCEBPPNNCCF-UHFFFAOYSA-N
MW553.79 g/mol
LogP3.36
Rot. Bonds20

About N-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide

N-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide (PubChem CID 166897401) has the molecular formula C30H55N3O6 and a molecular weight of 553.79 g/mol. Its IUPAC name is N-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide.

Molecular Properties

Compound NameN-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide
PubChem CID166897401
Molecular FormulaC30H55N3O6
Molecular Weight553.79 g/mol
Exact Mass553.41
IUPAC NameN-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide
SMILESCC(C)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)C(C)C)C(O)C(C)C)C(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C30H55N3O6/c1-17(2)25(34)14-11-23(29(38)19(5)6)32-27(36)16-13-24(30(39)20(7)8)33-26(35)15-12-22(31-21(9)10)28(37)18(3)4/h17-24,29,31,38H,11-16H2,1-10H3,(H,32,36)(H,33,35)
InChIKeySQBRCEBPPNNCCF-UHFFFAOYSA-N
XLogP3.36
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.79
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide
CID 137410427
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 176591283
N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide
CID 126587157
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 146551121
5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide
CID 177095418
N-(2,8-dimethyl-3,7-dioxononan-4-yl)-4-[3-methyl-3-(methylamino)butoxy]pentanamide
CID 171621865
2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one
CID 146513972
(4S)-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 58177865
4-hydroxy-2,8-dimethylnonane-3,7-dione
CID 58193316
2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 59335291
(4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid
CID 159506357
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 176616510

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide?
The IUPAC name of N-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide (CID 166897401) is N-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide.
What is the SMILES notation for N-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide?
The canonical SMILES for N-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide is CC(C)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)C(C)C)C(O)C(C)C)C(=O)C(C)C)C(=O)C(C)C.
What is the InChIKey of N-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide?
The InChIKey is SQBRCEBPPNNCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55N3O6/c1-17(2)25(34)14-11-23(29(38)19(5)6)32-27(36)16-13-24(30(39)20(7)8)33-26(35)15-12-22(31-21(9)10)28(37)18(3)4/h17-24,29,31,38H,11-16H2,1-10H3,(H,32,36)(H,33,35).
What are the key properties of N-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide?
N-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide has a molecular weight of 553.79 g/mol, XLogP of 3.36, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide is sourced from PubChem (CID 166897401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).