(2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide

C34H34N4O4S2 — CID 58208784

IUPAC(2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide
SMILESC#CCOc1ccc([C@H](NC(=O)[C@H](C)CC)C(=O)N2CCC[C@H]2C(=O)Cc2sc(-c3nccs3)nc2-c2ccccc2)cc1
InChIInChI=1S/C34H34N4O4S2/c1-4-19-42-25-15-13-24(14-16-25)30(36-31(40)22(3)5-2)34(41)38-18-9-12-26(38)27(39)21-28-29(23-10-7-6-8-11-23)37-33(44-28)32-35-17-20-43-32/h1,6-8,10-11,13-17,20,22,26,30H,5,9,12,18-19,21H2,2-3H3,(H,36,40)/t22-,26+,30+/m1/s1
InChIKeyLLFCJCYNVYUCSW-YQAXVYARSA-N
MW626.80 g/mol
LogP5.95
Rot. Bonds12

About (2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide

(2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide (PubChem CID 58208784) has the molecular formula C34H34N4O4S2 and a molecular weight of 626.80 g/mol. Its IUPAC name is (2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide
PubChem CID58208784
Molecular FormulaC34H34N4O4S2
Molecular Weight626.80 g/mol
Exact Mass626.20
IUPAC Name(2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide
SMILESC#CCOc1ccc([C@H](NC(=O)[C@H](C)CC)C(=O)N2CCC[C@H]2C(=O)Cc2sc(-c3nccs3)nc2-c2ccccc2)cc1
InChIInChI=1S/C34H34N4O4S2/c1-4-19-42-25-15-13-24(14-16-25)30(36-31(40)22(3)5-2)34(41)38-18-9-12-26(38)27(39)21-28-29(23-10-7-6-8-11-23)37-33(44-28)32-35-17-20-43-32/h1,6-8,10-11,13-17,20,22,26,30H,5,9,12,18-19,21H2,2-3H3,(H,36,40)/t22-,26+,30+/m1/s1
InChIKeyLLFCJCYNVYUCSW-YQAXVYARSA-N
XLogP5.95
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide?
The IUPAC name of (2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide (CID 58208784) is (2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide.
What is the SMILES notation for (2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide?
The canonical SMILES for (2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide is C#CCOc1ccc([C@H](NC(=O)[C@H](C)CC)C(=O)N2CCC[C@H]2C(=O)Cc2sc(-c3nccs3)nc2-c2ccccc2)cc1.
What is the InChIKey of (2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide?
The InChIKey is LLFCJCYNVYUCSW-YQAXVYARSA-N. The full InChI is InChI=1S/C34H34N4O4S2/c1-4-19-42-25-15-13-24(14-16-25)30(36-31(40)22(3)5-2)34(41)38-18-9-12-26(38)27(39)21-28-29(23-10-7-6-8-11-23)37-33(44-28)32-35-17-20-43-32/h1,6-8,10-11,13-17,20,22,26,30H,5,9,12,18-19,21H2,2-3H3,(H,36,40)/t22-,26+,30+/m1/s1.
What are the key properties of (2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide?
(2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide has a molecular weight of 626.80 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[(1S)-2-oxo-2-[(2S)-2-[2-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]acetyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 58208784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).