ethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate

C30H56N2O6 — CID 160961369

IUPACethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate
SMILESCCOC(=O)C[C@H](C(=O)NCCCCCCCCCCCCCC(=O)[C@@H](NC(=O)OCC)C(C)C)C(C)C
InChIInChI=1S/C30H56N2O6/c1-7-37-27(34)22-25(23(3)4)29(35)31-21-19-17-15-13-11-9-10-12-14-16-18-20-26(33)28(24(5)6)32-30(36)38-8-2/h23-25,28H,7-22H2,1-6H3,(H,31,35)(H,32,36)/t25-,28-/m0/s1
InChIKeyWNFSXVLYEBCKMU-LSYYVWMOSA-N
MW540.79 g/mol
LogP6.35
Rot. Bonds23

About ethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate

ethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate (PubChem CID 160961369) has the molecular formula C30H56N2O6 and a molecular weight of 540.79 g/mol. Its IUPAC name is ethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate
PubChem CID160961369
Molecular FormulaC30H56N2O6
Molecular Weight540.79 g/mol
Exact Mass540.41
IUPAC Nameethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate
SMILESCCOC(=O)C[C@H](C(=O)NCCCCCCCCCCCCCC(=O)[C@@H](NC(=O)OCC)C(C)C)C(C)C
InChIInChI=1S/C30H56N2O6/c1-7-37-27(34)22-25(23(3)4)29(35)31-21-19-17-15-13-11-9-10-12-14-16-18-20-26(33)28(24(5)6)32-30(36)38-8-2/h23-25,28H,7-22H2,1-6H3,(H,31,35)(H,32,36)/t25-,28-/m0/s1
InChIKeyWNFSXVLYEBCKMU-LSYYVWMOSA-N
XLogP6.35
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(2-methyl-4-oxohexan-3-yl)carbamate
CID 90967587
ethyl N-[(2R)-3-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029169
ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029166
ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59090885
ethyl 6-[6-(ethoxycarbonylamino)hexanoylamino]hexanoate
CID 91705286
tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate
CID 58260199
ethyl 7-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111002722
ethyl N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 42958750
ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate
CID 119035476
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
3-(2-carboxyethylcarbamoyl)-4-methylpentanoic acid
CID 10353830
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate?
The IUPAC name of ethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate (CID 160961369) is ethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate.
What is the SMILES notation for ethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate?
The canonical SMILES for ethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate is CCOC(=O)C[C@H](C(=O)NCCCCCCCCCCCCCC(=O)[C@@H](NC(=O)OCC)C(C)C)C(C)C.
What is the InChIKey of ethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate?
The InChIKey is WNFSXVLYEBCKMU-LSYYVWMOSA-N. The full InChI is InChI=1S/C30H56N2O6/c1-7-37-27(34)22-25(23(3)4)29(35)31-21-19-17-15-13-11-9-10-12-14-16-18-20-26(33)28(24(5)6)32-30(36)38-8-2/h23-25,28H,7-22H2,1-6H3,(H,31,35)(H,32,36)/t25-,28-/m0/s1.
What are the key properties of ethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate?
ethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate has a molecular weight of 540.79 g/mol, XLogP of 6.35, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 160961369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).