6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one

C28H57N3O3 — CID 170099641

IUPAC6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one
SMILESCCC(C)NC(C(=O)C(C)(CC(C)C)NC(C(=O)C(C)(CCC(C)C)NC)C(C)O)C(C)CC
InChIInChI=1S/C28H57N3O3/c1-13-20(7)23(30-21(8)14-2)25(33)28(11,17-19(5)6)31-24(22(9)32)26(34)27(10,29-12)16-15-18(3)4/h18-24,29-32H,13-17H2,1-12H3
InChIKeyUDFMIKUWSHMJHL-UHFFFAOYSA-N
MW483.78 g/mol
LogP4.49
Rot. Bonds18

About 6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one

6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one (PubChem CID 170099641) has the molecular formula C28H57N3O3 and a molecular weight of 483.78 g/mol. Its IUPAC name is 6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one.

Molecular Properties

Compound Name6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one
PubChem CID170099641
Molecular FormulaC28H57N3O3
Molecular Weight483.78 g/mol
Exact Mass483.44
IUPAC Name6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one
SMILESCCC(C)NC(C(=O)C(C)(CC(C)C)NC(C(=O)C(C)(CCC(C)C)NC)C(C)O)C(C)CC
InChIInChI=1S/C28H57N3O3/c1-13-20(7)23(30-21(8)14-2)25(33)28(11,17-19(5)6)31-24(22(9)32)26(34)27(10,29-12)16-15-18(3)4/h18-24,29-32H,13-17H2,1-12H3
InChIKeyUDFMIKUWSHMJHL-UHFFFAOYSA-N
XLogP4.49
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.78
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one?
The IUPAC name of 6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one (CID 170099641) is 6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one.
What is the SMILES notation for 6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one?
The canonical SMILES for 6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one is CCC(C)NC(C(=O)C(C)(CC(C)C)NC(C(=O)C(C)(CCC(C)C)NC)C(C)O)C(C)CC.
What is the InChIKey of 6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one?
The InChIKey is UDFMIKUWSHMJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57N3O3/c1-13-20(7)23(30-21(8)14-2)25(33)28(11,17-19(5)6)31-24(22(9)32)26(34)27(10,29-12)16-15-18(3)4/h18-24,29-32H,13-17H2,1-12H3.
What are the key properties of 6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one?
6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one has a molecular weight of 483.78 g/mol, XLogP of 4.49, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one is sourced from PubChem (CID 170099641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).