(2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C27H38N4O3S — CID 130291321

IUPAC(2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESC=C/C=C\C(=C/C)C(=O)c1csc([C@@H]2CCCN2C(=O)C(NC(=O)[C@H](C)NC)C2CCCCC2)n1
InChIInChI=1S/C27H38N4O3S/c1-5-7-12-19(6-2)24(32)21-17-35-26(29-21)22-15-11-16-31(22)27(34)23(20-13-9-8-10-14-20)30-25(33)18(3)28-4/h5-7,12,17-18,20,22-23,28H,1,8-11,13-16H2,2-4H3,(H,30,33)/b12-7-,19-6+/t18-,22-,23?/m0/s1
InChIKeyQEQFCGCQNHGOQW-RJVFOXCMSA-N
MW498.69 g/mol
LogP4.35
Rot. Bonds10

About (2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 130291321) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is (2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID130291321
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC Name(2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESC=C/C=C\C(=C/C)C(=O)c1csc([C@@H]2CCCN2C(=O)C(NC(=O)[C@H](C)NC)C2CCCCC2)n1
InChIInChI=1S/C27H38N4O3S/c1-5-7-12-19(6-2)24(32)21-17-35-26(29-21)22-15-11-16-31(22)27(34)23(20-13-9-8-10-14-20)30-25(33)18(3)28-4/h5-7,12,17-18,20,22-23,28H,1,8-11,13-16H2,2-4H3,(H,30,33)/b12-7-,19-6+/t18-,22-,23?/m0/s1
InChIKeyQEQFCGCQNHGOQW-RJVFOXCMSA-N
XLogP4.35
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 130291321) is (2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is C=C/C=C\C(=C/C)C(=O)c1csc([C@@H]2CCCN2C(=O)C(NC(=O)[C@H](C)NC)C2CCCCC2)n1.
What is the InChIKey of (2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is QEQFCGCQNHGOQW-RJVFOXCMSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-5-7-12-19(6-2)24(32)21-17-35-26(29-21)22-15-11-16-31(22)27(34)23(20-13-9-8-10-14-20)30-25(33)18(3)28-4/h5-7,12,17-18,20,22-23,28H,1,8-11,13-16H2,2-4H3,(H,30,33)/b12-7-,19-6+/t18-,22-,23?/m0/s1.
What are the key properties of (2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 498.69 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-cyclohexyl-2-[(2S)-2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 130291321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).