2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide

C64H130N8O6 — CID 164958886

IUPAC2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide
SMILESCC(C)CCCCC(=O)NCCCCC(NC(C)C)C(=O)C(C)C.CC(C)CCCCC(=O)NCCCCC(NC(C)C)C(=O)CC(CCCCNC(C)C)C(=O)NC(C)C.CC(C)NCCCC(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C30H60N4O3.C20H40N2O2.C14H30N2O/c1-22(2)15-9-10-18-29(36)32-20-14-12-17-27(33-24(5)6)28(35)21-26(30(37)34-25(7)8)16-11-13-19-31-23(3)4;1-15(2)11-7-8-13-19(23)21-14-10-9-12-18(22-17(5)6)20(24)16(3)4;1-10(2)14(17)13(16-12(5)6)8-7-9-15-11(3)4/h22-27,31,33H,9-21H2,1-8H3,(H,32,36)(H,34,37);15-18,22H,7-14H2,1-6H3,(H,21,23);10-13,15-16H,7-9H2,1-6H3
InChIKeyBNWOPBQYHTXQMS-UHFFFAOYSA-N
MW1107.79 g/mol
LogP11.56
Rot. Bonds46

About 2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide

2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide (PubChem CID 164958886) has the molecular formula C64H130N8O6 and a molecular weight of 1107.79 g/mol. Its IUPAC name is 2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide.

Molecular Properties

Compound Name2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide
PubChem CID164958886
Molecular FormulaC64H130N8O6
Molecular Weight1107.79 g/mol
Exact Mass1107.01
IUPAC Name2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide
SMILESCC(C)CCCCC(=O)NCCCCC(NC(C)C)C(=O)C(C)C.CC(C)CCCCC(=O)NCCCCC(NC(C)C)C(=O)CC(CCCCNC(C)C)C(=O)NC(C)C.CC(C)NCCCC(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C30H60N4O3.C20H40N2O2.C14H30N2O/c1-22(2)15-9-10-18-29(36)32-20-14-12-17-27(33-24(5)6)28(35)21-26(30(37)34-25(7)8)16-11-13-19-31-23(3)4;1-15(2)11-7-8-13-19(23)21-14-10-9-12-18(22-17(5)6)20(24)16(3)4;1-10(2)14(17)13(16-12(5)6)8-7-9-15-11(3)4/h22-27,31,33H,9-21H2,1-8H3,(H,32,36)(H,34,37);15-18,22H,7-14H2,1-6H3,(H,21,23);10-13,15-16H,7-9H2,1-6H3
InChIKeyBNWOPBQYHTXQMS-UHFFFAOYSA-N
XLogP11.56
TPSA198.66 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds46
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001107.79
LogP ≤ 511.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide?
The IUPAC name of 2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide (CID 164958886) is 2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide.
What is the SMILES notation for 2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide?
The canonical SMILES for 2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide is CC(C)CCCCC(=O)NCCCCC(NC(C)C)C(=O)C(C)C.CC(C)CCCCC(=O)NCCCCC(NC(C)C)C(=O)CC(CCCCNC(C)C)C(=O)NC(C)C.CC(C)NCCCC(NC(C)C)C(=O)C(C)C.
What is the InChIKey of 2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide?
The InChIKey is BNWOPBQYHTXQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N4O3.C20H40N2O2.C14H30N2O/c1-22(2)15-9-10-18-29(36)32-20-14-12-17-27(33-24(5)6)28(35)21-26(30(37)34-25(7)8)16-11-13-19-31-23(3)4;1-15(2)11-7-8-13-19(23)21-14-10-9-12-18(22-17(5)6)20(24)16(3)4;1-10(2)14(17)13(16-12(5)6)8-7-9-15-11(3)4/h22-27,31,33H,9-21H2,1-8H3,(H,32,36)(H,34,37);15-18,22H,7-14H2,1-6H3,(H,21,23);10-13,15-16H,7-9H2,1-6H3.
What are the key properties of 2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide?
2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide has a molecular weight of 1107.79 g/mol, XLogP of 11.56, 46 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide is sourced from PubChem (CID 164958886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).