4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid

C30H38N4O7 — CID 70079279

IUPAC4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid
SMILESCC(Nc1ccccc1C(=O)N1CCOCC1)C(=O)NC(C=CC(=O)O)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C30H38N4O7/c1-22(32-26-13-6-5-12-25(26)29(38)34-17-19-40-20-18-34)28(37)33-24(14-15-27(35)36)11-7-8-16-31-30(39)41-21-23-9-3-2-4-10-23/h2-6,9-10,12-15,22,24,32H,7-8,11,16-21H2,1H3,(H,31,39)(H,33,37)(H,35,36)
InChIKeyKWCGNVMBXAHWBK-UHFFFAOYSA-N
MW566.66 g/mol
LogP3.18
Rot. Bonds14

About 4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid

4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid (PubChem CID 70079279) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is 4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid.

Molecular Properties

Compound Name4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid
PubChem CID70079279
Molecular FormulaC30H38N4O7
Molecular Weight566.66 g/mol
Exact Mass566.27
IUPAC Name4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid
SMILESCC(Nc1ccccc1C(=O)N1CCOCC1)C(=O)NC(C=CC(=O)O)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C30H38N4O7/c1-22(32-26-13-6-5-12-25(26)29(38)34-17-19-40-20-18-34)28(37)33-24(14-15-27(35)36)11-7-8-16-31-30(39)41-21-23-9-3-2-4-10-23/h2-6,9-10,12-15,22,24,32H,7-8,11,16-21H2,1H3,(H,31,39)(H,33,37)(H,35,36)
InChIKeyKWCGNVMBXAHWBK-UHFFFAOYSA-N
XLogP3.18
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl] morpholine-4-carboxylate
CID 57046611
benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-(6-methylheptyl)carbamate
CID 59918495
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
CID 139914099
benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
CID 150229824
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate
CID 110189169
methyl N-[2-(morpholine-4-carbonyl)phenyl]carbamate
CID 740590
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13341253
ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
CID 158070429
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid?
The IUPAC name of 4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid (CID 70079279) is 4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid.
What is the SMILES notation for 4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid?
The canonical SMILES for 4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid is CC(Nc1ccccc1C(=O)N1CCOCC1)C(=O)NC(C=CC(=O)O)CCCCNC(=O)OCc1ccccc1.
What is the InChIKey of 4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid?
The InChIKey is KWCGNVMBXAHWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-22(32-26-13-6-5-12-25(26)29(38)34-17-19-40-20-18-34)28(37)33-24(14-15-27(35)36)11-7-8-16-31-30(39)41-21-23-9-3-2-4-10-23/h2-6,9-10,12-15,22,24,32H,7-8,11,16-21H2,1H3,(H,31,39)(H,33,37)(H,35,36).
What are the key properties of 4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid?
4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid has a molecular weight of 566.66 g/mol, XLogP of 3.18, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(morpholine-4-carbonyl)anilino]propanoylamino]-8-(phenylmethoxycarbonylamino)oct-2-enoic acid is sourced from PubChem (CID 70079279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).