5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide

C19H36N2O3 — CID 177095418

IUPAC5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide
SMILESCC(C)NCCCC[C@H](NC(=O)CCC(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C19H36N2O3/c1-13(2)17(22)10-11-18(23)21-16(19(24)14(3)4)9-7-8-12-20-15(5)6/h13-16,20H,7-12H2,1-6H3,(H,21,23)/t16-/m0/s1
InChIKeyQSMKBTQGDCDBLT-INIZCTEOSA-N
MW340.51 g/mol
LogP2.87
Rot. Bonds13

About 5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide

5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide (PubChem CID 177095418) has the molecular formula C19H36N2O3 and a molecular weight of 340.51 g/mol. Its IUPAC name is 5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide.

Molecular Properties

Compound Name5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide
PubChem CID177095418
Molecular FormulaC19H36N2O3
Molecular Weight340.51 g/mol
Exact Mass340.27
IUPAC Name5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide
SMILESCC(C)NCCCC[C@H](NC(=O)CCC(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C19H36N2O3/c1-13(2)17(22)10-11-18(23)21-16(19(24)14(3)4)9-7-8-12-20-15(5)6/h13-16,20H,7-12H2,1-6H3,(H,21,23)/t16-/m0/s1
InChIKeyQSMKBTQGDCDBLT-INIZCTEOSA-N
XLogP2.87
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide
CID 156560378
N-[5-[2,6-bis(6-methylheptanoylamino)hexanoylamino]-7-methyl-6-oxooctyl]-6-methylheptanamide;6-methyl-N-[5-(6-methylheptanoylamino)-6-[[2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]amino]-6-oxohexyl]heptanamide
CID 165066016
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
2-[3-(methylamino)propanoylamino]-6-(propan-2-ylamino)-N-[2-(propan-2-ylamino)ethyl]hexanamide
CID 171621363
N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide
CID 137410427
8-methyl-7-oxo-N-[5-(propan-2-ylamino)pentyl]nonanamide
CID 178094356
2-methyl-6-(propan-2-ylamino)hexanamide
CID 166138021
(2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid
CID 134175354
2-[(2-fluoroacetyl)amino]-N-oxo-6-(propan-2-ylamino)hexanamide
CID 146635039
ethane;2-methyl-6-(propan-2-ylamino)hexanamide
CID 166138020
3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one
CID 157112180
(2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid
CID 61160968

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide?
The IUPAC name of 5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide (CID 177095418) is 5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide.
What is the SMILES notation for 5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide?
The canonical SMILES for 5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide is CC(C)NCCCC[C@H](NC(=O)CCC(=O)C(C)C)C(=O)C(C)C.
What is the InChIKey of 5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide?
The InChIKey is QSMKBTQGDCDBLT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H36N2O3/c1-13(2)17(22)10-11-18(23)21-16(19(24)14(3)4)9-7-8-12-20-15(5)6/h13-16,20H,7-12H2,1-6H3,(H,21,23)/t16-/m0/s1.
What are the key properties of 5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide?
5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide has a molecular weight of 340.51 g/mol, XLogP of 2.87, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide is sourced from PubChem (CID 177095418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).