methyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

C28H33N3O10S — CID 10769936

IUPACmethyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)CNC(=O)C(CSC(=O)OCc1ccccc1)NC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C28H33N3O10S/c1-38-24(33)15-29-25(34)22(18-42-28(37)41-17-20-11-7-4-8-12-20)30-23(32)14-13-21(26(35)39-2)31-27(36)40-16-19-9-5-3-6-10-19/h3-12,21-22H,13-18H2,1-2H3,(H,29,34)(H,30,32)(H,31,36)
InChIKeyBMYGMDMOZREPAX-UHFFFAOYSA-N
MW603.65 g/mol
LogP2.08
Rot. Bonds15

About methyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

methyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 10769936) has the molecular formula C28H33N3O10S and a molecular weight of 603.65 g/mol. Its IUPAC name is methyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID10769936
Molecular FormulaC28H33N3O10S
Molecular Weight603.65 g/mol
Exact Mass603.19
IUPAC Namemethyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)CNC(=O)C(CSC(=O)OCc1ccccc1)NC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C28H33N3O10S/c1-38-24(33)15-29-25(34)22(18-42-28(37)41-17-20-11-7-4-8-12-20)30-23(32)14-13-21(26(35)39-2)31-27(36)40-16-19-9-5-3-6-10-19/h3-12,21-22H,13-18H2,1-2H3,(H,29,34)(H,30,32)(H,31,36)
InChIKeyBMYGMDMOZREPAX-UHFFFAOYSA-N
XLogP2.08
TPSA175.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (CID 10769936) is methyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is COC(=O)CNC(=O)C(CSC(=O)OCc1ccccc1)NC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is BMYGMDMOZREPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O10S/c1-38-24(33)15-29-25(34)22(18-42-28(37)41-17-20-11-7-4-8-12-20)30-23(32)14-13-21(26(35)39-2)31-27(36)40-16-19-9-5-3-6-10-19/h3-12,21-22H,13-18H2,1-2H3,(H,29,34)(H,30,32)(H,31,36).
What are the key properties of methyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
methyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 603.65 g/mol, XLogP of 2.08, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylmethoxycarbonylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 10769936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).