2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate

C25H39N3O7 — CID 138527365

IUPAC2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCOCCOC(=O)NC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCCOc1ccccc1
InChIInChI=1S/C25H39N3O7/c1-17(2)15-20(22(29)24(31)26-11-12-34-19-9-7-6-8-10-19)27-23(30)21(16-18(3)4)28-25(32)35-14-13-33-5/h6-10,17-18,20-21H,11-16H2,1-5H3,(H,26,31)(H,27,30)(H,28,32)/t20-,21?/m0/s1
InChIKeyWBBCLQWIHSWOFN-BGERDNNASA-N
MW493.60 g/mol
LogP2.07
Rot. Bonds16

About 2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate

2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 138527365) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID138527365
Molecular FormulaC25H39N3O7
Molecular Weight493.60 g/mol
Exact Mass493.28
IUPAC Name2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCOCCOC(=O)NC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCCOc1ccccc1
InChIInChI=1S/C25H39N3O7/c1-17(2)15-20(22(29)24(31)26-11-12-34-19-9-7-6-8-10-19)27-23(30)21(16-18(3)4)28-25(32)35-14-13-33-5/h6-10,17-18,20-21H,11-16H2,1-5H3,(H,26,31)(H,27,30)(H,28,32)/t20-,21?/m0/s1
InChIKeyWBBCLQWIHSWOFN-BGERDNNASA-N
XLogP2.07
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(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
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
benzyl N-[(2S)-1-[[(3S)-1-[2-(4-methoxyphenyl)ethylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10346284
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
2-amino-3-methoxy-N-(2-phenoxyethyl)propanamide
CID 81089075
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
2-amino-N-(2-phenoxyethyl)propanamide;hydrochloride
CID 119268582
benzyl N-[(2S)-1-[[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10578062
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
N-(2-phenoxyethyl)-2-sulfanylpropanamide
CID 107026809
2-bromo-N-(2-phenoxyethyl)propanamide
CID 82108617

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of 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) is 2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate is COCCOC(=O)NC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCCOc1ccccc1.
What is the InChIKey of 2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is WBBCLQWIHSWOFN-BGERDNNASA-N. The full InChI is InChI=1S/C25H39N3O7/c1-17(2)15-20(22(29)24(31)26-11-12-34-19-9-7-6-8-10-19)27-23(30)21(16-18(3)4)28-25(32)35-14-13-33-5/h6-10,17-18,20-21H,11-16H2,1-5H3,(H,26,31)(H,27,30)(H,28,32)/t20-,21?/m0/s1.
What are the key properties of 2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 493.60 g/mol, XLogP of 2.07, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 138527365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).