N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide

C50H50N6O4S2 — CID 138481559

About N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide

N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide (PubChem CID 138481559) has the molecular formula C50H50N6O4S2 and a molecular weight of 863.12 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
• PubChem CID: 138481559
• Molecular Formula: C50H50N6O4S2
• Molecular Weight: 863.12 g/mol
• Exact Mass: 862.33
• IUPAC Name: N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
• SMILES: O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)s1)C1=CC=CCC1)C1CC1
• InChI: InChI=1S/C50H50N6O4S2/c57-45(37-23-24-37)53-43(35-9-3-1-4-10-35)49(59)55-27-7-13-39(55)47-51-29-41(61-47)33-19-15-31(16-20-33)32-17-21-34(22-18-32)42-30-52-48(62-42)40-14-8-28-56(40)50(60)44(36-11-5-2-6-12-36)54-46(58)38-25-26-38/h1-5,9-11,15-22,29-30,37-40,43-44H,6-8,12-14,23-28H2,(H,53,57)(H,54,58)/t39-,40-,43-,44-/m0/s1
• InChIKey: XAEKOIQGIVBTEE-QDPHNKLRSA-N
• XLogP: 9.37
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.12
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide?

The IUPAC name of N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide (CID 138481559) is N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide is O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)s1)C1=CC=CCC1)C1CC1.

What is the InChIKey of N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide?

The InChIKey is XAEKOIQGIVBTEE-QDPHNKLRSA-N. The full InChI is InChI=1S/C50H50N6O4S2/c57-45(37-23-24-37)53-43(35-9-3-1-4-10-35)49(59)55-27-7-13-39(55)47-51-29-41(61-47)33-19-15-31(16-20-33)32-17-21-34(22-18-32)42-30-52-48(62-42)40-14-8-28-56(40)50(60)44(36-11-5-2-6-12-36)54-46(58)38-25-26-38/h1-5,9-11,15-22,29-30,37-40,43-44H,6-8,12-14,23-28H2,(H,53,57)(H,54,58)/t39-,40-,43-,44-/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide?

N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide has a molecular weight of 863.12 g/mol, XLogP of 9.37, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide is sourced from PubChem (CID 138481559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).