[(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate

C24H45N3O5 — CID 90378348

IUPAC[(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate
SMILESCCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(CCOC)[C@H](CCOC(C)=O)C(C)C
InChIInChI=1S/C24H45N3O5/c1-8-18(4)22(25-23(29)21-11-9-10-13-26(21)6)24(30)27(14-16-31-7)20(17(2)3)12-15-32-19(5)28/h17-18,20-22H,8-16H2,1-7H3,(H,25,29)/t18?,20-,21?,22?/m1/s1
InChIKeySAZJUNUBGNFKQZ-WRCMFQCYSA-N
MW455.64 g/mol
LogP2.45
Rot. Bonds13

About [(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate

[(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate (PubChem CID 90378348) has the molecular formula C24H45N3O5 and a molecular weight of 455.64 g/mol. Its IUPAC name is [(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate.

Molecular Properties

Compound Name[(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate
PubChem CID90378348
Molecular FormulaC24H45N3O5
Molecular Weight455.64 g/mol
Exact Mass455.34
IUPAC Name[(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate
SMILESCCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(CCOC)[C@H](CCOC(C)=O)C(C)C
InChIInChI=1S/C24H45N3O5/c1-8-18(4)22(25-23(29)21-11-9-10-13-26(21)6)24(30)27(14-16-31-7)20(17(2)3)12-15-32-19(5)28/h17-18,20-22H,8-16H2,1-7H3,(H,25,29)/t18?,20-,21?,22?/m1/s1
InChIKeySAZJUNUBGNFKQZ-WRCMFQCYSA-N
XLogP2.45
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate with MolForge

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Related Compounds

methyl N-[(4-methylcyclohexyl)carbonyl]isoleucylvalinate
CID 3242508
ethyl N-[(4-methylcyclohexyl)carbonyl]isoleucylglycinate
CID 3245408
Beauveriolide IV
CID 10202658
ethyl N-[(4-ethylcyclohexyl)carbonyl]valylalaninate
CID 3236211
methyl N-[(4-methylcyclohexyl)carbonyl]leucylvalinate
CID 9550205
N~2~-[(4-methylcyclohexyl)carbonyl]-N-[2-(morpholin-4-yl)ethyl]leucinamide
CID 16478659
(2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide
CID 45273241
methyl (2S)-6-amino-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]hexanoate;hydrochloride
CID 70693718
Beauveriolide VI
CID 10225225
cyclo[Ala-Val-ObAla(3-Pr)-Gly-Val-D-Leu]
CID 44423149
ethyl N-(cyclohexylcarbonyl)leucylglycinate
CID 9551490
methyl N-[(4-methylcyclohexyl)carbonyl]valylvalinate
CID 16188547

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate?
The IUPAC name of [(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate (CID 90378348) is [(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate.
What is the SMILES notation for [(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate?
The canonical SMILES for [(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate is CCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(CCOC)[C@H](CCOC(C)=O)C(C)C.
What is the InChIKey of [(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate?
The InChIKey is SAZJUNUBGNFKQZ-WRCMFQCYSA-N. The full InChI is InChI=1S/C24H45N3O5/c1-8-18(4)22(25-23(29)21-11-9-10-13-26(21)6)24(30)27(14-16-31-7)20(17(2)3)12-15-32-19(5)28/h17-18,20-22H,8-16H2,1-7H3,(H,25,29)/t18?,20-,21?,22?/m1/s1.
What are the key properties of [(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate?
[(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate has a molecular weight of 455.64 g/mol, XLogP of 2.45, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-methoxyethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl] acetate is sourced from PubChem (CID 90378348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).