methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane

C30H34N2O7S — CID 139079471

IUPACmethyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane
SMILESC1CCOC1.COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)s1
InChIInChI=1S/C26H26N2O6S.C4H8O/c1-33-25(31)19(15-17-9-5-3-6-10-17)27-23(29)21-13-14-22(35-21)24(30)28-20(26(32)34-2)16-18-11-7-4-8-12-18;1-2-4-5-3-1/h3-14,19-20H,15-16H2,1-2H3,(H,27,29)(H,28,30);1-4H2/t19-,20-;/m0./s1
InChIKeyLEMAEZWXUWSMLO-FKLPMGAJSA-N
MW566.68 g/mol
LogP3.57
Rot. Bonds10

About methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane

methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane (PubChem CID 139079471) has the molecular formula C30H34N2O7S and a molecular weight of 566.68 g/mol. Its IUPAC name is methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane
PubChem CID139079471
Molecular FormulaC30H34N2O7S
Molecular Weight566.68 g/mol
Exact Mass566.21
IUPAC Namemethyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane
SMILESC1CCOC1.COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)s1
InChIInChI=1S/C26H26N2O6S.C4H8O/c1-33-25(31)19(15-17-9-5-3-6-10-17)27-23(29)21-13-14-22(35-21)24(30)28-20(26(32)34-2)16-18-11-7-4-8-12-18;1-2-4-5-3-1/h3-14,19-20H,15-16H2,1-2H3,(H,27,29)(H,28,30);1-4H2/t19-,20-;/m0./s1
InChIKeyLEMAEZWXUWSMLO-FKLPMGAJSA-N
XLogP3.57
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane with MolForge

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Related Compounds

methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 18104502
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate
CID 110192016
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid
CID 146128298
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 2576698
cyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 166358012
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane?
The IUPAC name of methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane (CID 139079471) is methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane.
What is the SMILES notation for methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane?
The canonical SMILES for methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane is C1CCOC1.COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)s1.
What is the InChIKey of methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane?
The InChIKey is LEMAEZWXUWSMLO-FKLPMGAJSA-N. The full InChI is InChI=1S/C26H26N2O6S.C4H8O/c1-33-25(31)19(15-17-9-5-3-6-10-17)27-23(29)21-13-14-22(35-21)24(30)28-20(26(32)34-2)16-18-11-7-4-8-12-18;1-2-4-5-3-1/h3-14,19-20H,15-16H2,1-2H3,(H,27,29)(H,28,30);1-4H2/t19-,20-;/m0./s1.
What are the key properties of methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane?
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane has a molecular weight of 566.68 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane is sourced from PubChem (CID 139079471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).