methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate

C23H32N2O5S — CID 10503649

IUPACmethyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate
SMILESCCC[C@H]1CCC[C@H](NC(=O)[C@H](Cc2ccccc2)SC(C)=O)C(=O)N1CC(=O)OC
InChIInChI=1S/C23H32N2O5S/c1-4-9-18-12-8-13-19(23(29)25(18)15-21(27)30-3)24-22(28)20(31-16(2)26)14-17-10-6-5-7-11-17/h5-7,10-11,18-20H,4,8-9,12-15H2,1-3H3,(H,24,28)/t18-,19-,20-/m0/s1
InChIKeyMEWGUQCXZHAGIW-UFYCRDLUSA-N
MW448.59 g/mol
LogP2.72
Rot. Bonds9

About methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate

methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate (PubChem CID 10503649) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate
PubChem CID10503649
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Namemethyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate
SMILESCCC[C@H]1CCC[C@H](NC(=O)[C@H](Cc2ccccc2)SC(C)=O)C(=O)N1CC(=O)OC
InChIInChI=1S/C23H32N2O5S/c1-4-9-18-12-8-13-19(23(29)25(18)15-21(27)30-3)24-22(28)20(31-16(2)26)14-17-10-6-5-7-11-17/h5-7,10-11,18-20H,4,8-9,12-15H2,1-3H3,(H,24,28)/t18-,19-,20-/m0/s1
InChIKeyMEWGUQCXZHAGIW-UFYCRDLUSA-N
XLogP2.72
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid
CID 56994777
(4R,7R,12bS)-4-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinoline-7-carboxylic acid
CID 57190710
(3S,6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepine-3-carboxylic acid
CID 57167369
2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid
CID 54211043
(12bS)-7-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 58604091
2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid
CID 54197703
(4S)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
CID 18656843
2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 57175576
(2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid
CID 10288304
tert-butyl (4R,7R)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 57036772
2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 89122038
2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid
CID 54559604

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate?
The IUPAC name of methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate (CID 10503649) is methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate?
The canonical SMILES for methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate is CCC[C@H]1CCC[C@H](NC(=O)[C@H](Cc2ccccc2)SC(C)=O)C(=O)N1CC(=O)OC.
What is the InChIKey of methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate?
The InChIKey is MEWGUQCXZHAGIW-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-4-9-18-12-8-13-19(23(29)25(18)15-21(27)30-3)24-22(28)20(31-16(2)26)14-17-10-6-5-7-11-17/h5-7,10-11,18-20H,4,8-9,12-15H2,1-3H3,(H,24,28)/t18-,19-,20-/m0/s1.
What are the key properties of methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate?
methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate has a molecular weight of 448.59 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate is sourced from PubChem (CID 10503649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).