2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C24H35N3O6 — CID 69028175

IUPAC2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)C(=O)NC1CC1)C(C)c1ccccc1
InChIInChI=1S/C24H35N3O6/c1-15(2)14-19(26-24(31)33-13-12-32-4)22(29)27-20(16(3)17-8-6-5-7-9-17)21(28)23(30)25-18-10-11-18/h5-9,15-16,18-20H,10-14H2,1-4H3,(H,25,30)(H,26,31)(H,27,29)/t16?,19-,20-/m0/s1
InChIKeyILEQIOIFZXSYMW-RFFXKOPCSA-N
MW461.56 g/mol
LogP1.91
Rot. Bonds13

About 2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 69028175) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID69028175
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Name2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)C(=O)NC1CC1)C(C)c1ccccc1
InChIInChI=1S/C24H35N3O6/c1-15(2)14-19(26-24(31)33-13-12-32-4)22(29)27-20(16(3)17-8-6-5-7-9-17)21(28)23(30)25-18-10-11-18/h5-9,15-16,18-20H,10-14H2,1-4H3,(H,25,30)(H,26,31)(H,27,29)/t16?,19-,20-/m0/s1
InChIKeyILEQIOIFZXSYMW-RFFXKOPCSA-N
XLogP1.91
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 138527365
[2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 139578357
[(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 68810126
2-methoxyethyl N-[1-[[4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 76566758
2-methoxyethyl N-[1-[[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138527352
[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate
CID 139578370
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 156887311
[2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 167455444
[[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 167455481
2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-oxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 69029491

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 69028175) is 2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is COCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)C(=O)NC1CC1)C(C)c1ccccc1.
What is the InChIKey of 2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is ILEQIOIFZXSYMW-RFFXKOPCSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-15(2)14-19(26-24(31)33-13-12-32-4)22(29)27-20(16(3)17-8-6-5-7-9-17)21(28)23(30)25-18-10-11-18/h5-9,15-16,18-20H,10-14H2,1-4H3,(H,25,30)(H,26,31)(H,27,29)/t16?,19-,20-/m0/s1.
What are the key properties of 2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 461.56 g/mol, XLogP of 1.91, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 69028175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).