[3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate

C27H44N4O4 — CID 88990334

IUPAC[3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate
SMILESCCC1(c2cccc(OC(=O)NCCCCC(C=O)NC(=O)[C@@H](N)C(C)C)c2)CCCCN(C)C1
InChIInChI=1S/C27H44N4O4/c1-5-27(14-7-9-16-31(4)19-27)21-11-10-13-23(17-21)35-26(34)29-15-8-6-12-22(18-32)30-25(33)24(28)20(2)3/h10-11,13,17-18,20,22,24H,5-9,12,14-16,19,28H2,1-4H3,(H,29,34)(H,30,33)/t22?,24-,27?/m0/s1
InChIKeyAWDOVFWCLGCZQT-CRIAOJQNSA-N
MW488.67 g/mol
LogP3.38
Rot. Bonds12

About [3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate

[3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 88990334) has the molecular formula C27H44N4O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is [3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Name[3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate
PubChem CID88990334
Molecular FormulaC27H44N4O4
Molecular Weight488.67 g/mol
Exact Mass488.34
IUPAC Name[3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate
SMILESCCC1(c2cccc(OC(=O)NCCCCC(C=O)NC(=O)[C@@H](N)C(C)C)c2)CCCCN(C)C1
InChIInChI=1S/C27H44N4O4/c1-5-27(14-7-9-16-31(4)19-27)21-11-10-13-23(17-21)35-26(34)29-15-8-6-12-22(18-32)30-25(33)24(28)20(2)3/h10-11,13,17-18,20,22,24H,5-9,12,14-16,19,28H2,1-4H3,(H,29,34)(H,30,33)/t22?,24-,27?/m0/s1
InChIKeyAWDOVFWCLGCZQT-CRIAOJQNSA-N
XLogP3.38
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate
CID 88985899
2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 59571306
2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid
CID 89014178
(2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid
CID 59571323
(2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid
CID 59571459
(2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane
CID 160788410
2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid
CID 89014136
4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid
CID 57384167
(2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid
CID 59571337
3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid
CID 89023249
(4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate
CID 88911673
(2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol
CID 24864009

Frequently Asked Questions

What is the IUPAC name of [3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of [3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate (CID 88990334) is [3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for [3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for [3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate is CCC1(c2cccc(OC(=O)NCCCCC(C=O)NC(=O)[C@@H](N)C(C)C)c2)CCCCN(C)C1.
What is the InChIKey of [3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate?
The InChIKey is AWDOVFWCLGCZQT-CRIAOJQNSA-N. The full InChI is InChI=1S/C27H44N4O4/c1-5-27(14-7-9-16-31(4)19-27)21-11-10-13-23(17-21)35-26(34)29-15-8-6-12-22(18-32)30-25(33)24(28)20(2)3/h10-11,13,17-18,20,22,24H,5-9,12,14-16,19,28H2,1-4H3,(H,29,34)(H,30,33)/t22?,24-,27?/m0/s1.
What are the key properties of [3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate?
[3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 488.67 g/mol, XLogP of 3.38, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 88990334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).