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

C27H45N3O8 — CID 69029491

IUPAC2-(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
SMILESCOCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)C(=O)NCCOc1ccccc1
InChIInChI=1S/C27H45N3O8/c1-19(2)17-22(24(31)26(33)28-11-12-37-21-9-7-6-8-10-21)29-25(32)23(18-20(3)4)30-27(34)38-16-15-36-14-13-35-5/h6-10,19-20,22-24,31H,11-18H2,1-5H3,(H,28,33)(H,29,32)(H,30,34)/t22-,23-,24?/m0/s1
InChIKeyLXXAVAAZINZNIO-NTZARQNWSA-N
MW539.67 g/mol
LogP1.88
Rot. Bonds19

About 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

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 (PubChem CID 69029491) has the molecular formula C27H45N3O8 and a molecular weight of 539.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID69029491
Molecular FormulaC27H45N3O8
Molecular Weight539.67 g/mol
Exact Mass539.32
IUPAC Name2-(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
SMILESCOCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)C(=O)NCCOc1ccccc1
InChIInChI=1S/C27H45N3O8/c1-19(2)17-22(24(31)26(33)28-11-12-37-21-9-7-6-8-10-21)29-25(32)23(18-20(3)4)30-27(34)38-16-15-36-14-13-35-5/h6-10,19-20,22-24,31H,11-18H2,1-5H3,(H,28,33)(H,29,32)(H,30,34)/t22-,23-,24?/m0/s1
InChIKeyLXXAVAAZINZNIO-NTZARQNWSA-N
XLogP1.88
TPSA144.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 56960724
propan-2-yl N-[4-methyl-1-oxo-1-(1-phenoxypropan-2-ylamino)pentan-2-yl]carbamate
CID 141411386
2-amino-3-methoxy-N-(2-phenoxyethyl)propanamide
CID 81089075
benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18659604
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
2-amino-N-(2-phenoxyethyl)propanamide;hydrochloride
CID 119268582
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
(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
N-(2-phenoxyethyl)-2-sulfanylpropanamide
CID 107026809
2-bromo-N-(2-phenoxyethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)C(=O)NCCOc1ccccc1.
What is the InChIKey of 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?
The InChIKey is LXXAVAAZINZNIO-NTZARQNWSA-N. The full InChI is InChI=1S/C27H45N3O8/c1-19(2)17-22(24(31)26(33)28-11-12-37-21-9-7-6-8-10-21)29-25(32)23(18-20(3)4)30-27(34)38-16-15-36-14-13-35-5/h6-10,19-20,22-24,31H,11-18H2,1-5H3,(H,28,33)(H,29,32)(H,30,34)/t22-,23-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 539.67 g/mol, XLogP of 1.88, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69029491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).