[(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate

C35H43N5O6S — CID 10349420

IUPAC[(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate
SMILESCCOC(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=N/OC(=O)C(C)(C)C)s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H43N5O6S/c1-5-45-28(41)22-37-30(29(23-13-8-6-9-14-23)24-15-10-7-11-16-24)33(43)40-20-12-17-26(40)32(42)38-21-25-18-19-27(47-25)31(36)39-46-34(44)35(2,3)4/h6-11,13-16,18-19,26,29-30,37H,5,12,17,20-22H2,1-4H3,(H2,36,39)(H,38,42)/t26-,30+/m0/s1
InChIKeyHKQRYEWROXPMEB-FREGXXQWSA-N
MW661.83 g/mol
LogP3.92
Rot. Bonds13

About [(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate

[(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate (PubChem CID 10349420) has the molecular formula C35H43N5O6S and a molecular weight of 661.83 g/mol. Its IUPAC name is [(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate
PubChem CID10349420
Molecular FormulaC35H43N5O6S
Molecular Weight661.83 g/mol
Exact Mass661.29
IUPAC Name[(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate
SMILESCCOC(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=N/OC(=O)C(C)(C)C)s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H43N5O6S/c1-5-45-28(41)22-37-30(29(23-13-8-6-9-14-23)24-15-10-7-11-16-24)33(43)40-20-12-17-26(40)32(42)38-21-25-18-19-27(47-25)31(36)39-46-34(44)35(2,3)4/h6-11,13-16,18-19,26,29-30,37H,5,12,17,20-22H2,1-4H3,(H2,36,39)(H,38,42)/t26-,30+/m0/s1
InChIKeyHKQRYEWROXPMEB-FREGXXQWSA-N
XLogP3.92
TPSA152.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.83
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate?
The IUPAC name of [(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate (CID 10349420) is [(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate?
The canonical SMILES for [(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate is CCOC(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=N/OC(=O)C(C)(C)C)s1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate?
The InChIKey is HKQRYEWROXPMEB-FREGXXQWSA-N. The full InChI is InChI=1S/C35H43N5O6S/c1-5-45-28(41)22-37-30(29(23-13-8-6-9-14-23)24-15-10-7-11-16-24)33(43)40-20-12-17-26(40)32(42)38-21-25-18-19-27(47-25)31(36)39-46-34(44)35(2,3)4/h6-11,13-16,18-19,26,29-30,37H,5,12,17,20-22H2,1-4H3,(H2,36,39)(H,38,42)/t26-,30+/m0/s1.
What are the key properties of [(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate?
[(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate has a molecular weight of 661.83 g/mol, XLogP of 3.92, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 10349420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).