[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-5,5-dimethyl-1-oxo-4-(prop-2-enoylamino)hexan-2-yl]-methylcarbamic acid

C43H52N6O10S — CID 68614255

About [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-5,5-dimethyl-1-oxo-4-(prop-2-enoylamino)hexan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-5,5-dimethyl-1-oxo-4-(prop-2-enoylamino)hexan-2-yl]-methylcarbamic acid (PubChem CID 68614255) has the molecular formula C43H52N6O10S and a molecular weight of 844.99 g/mol. Its IUPAC name is [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-5,5-dimethyl-1-oxo-4-(prop-2-enoylamino)hexan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-5,5-dimethyl-1-oxo-4-(prop-2-enoylamino)hexan-2-yl]-methylcarbamic acid
• PubChem CID: 68614255
• Molecular Formula: C43H52N6O10S
• Molecular Weight: 844.99 g/mol
• Exact Mass: 844.35
• IUPAC Name: [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-5,5-dimethyl-1-oxo-4-(prop-2-enoylamino)hexan-2-yl]-methylcarbamic acid
• SMILES: C=CC(=O)NC(C[C@@H](C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C)N(C)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C43H52N6O10S/c1-8-26-23-43(26,40(53)47-60(56,57)29-16-17-29)46-38(51)33-20-28(24-49(33)39(52)34(48(6)41(54)55)22-36(42(3,4)5)45-37(50)9-2)59-35-21-31(25-13-11-10-12-14-25)44-32-19-27(58-7)15-18-30(32)35/h8-15,18-19,21,26,28-29,33-34,36H,1-2,16-17,20,22-24H2,3-7H3,(H,45,50)(H,46,51)(H,47,53)(H,54,55)/t26-,28-,33+,34+,36?,43-/m1/s1
• InChIKey: WTFJASWZIPPXJJ-IJXUDUAISA-N
• XLogP: 4.01
• TPSA: 213.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	844.99
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-5,5-dimethyl-1-oxo-4-(prop-2-enoylamino)hexan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-5,5-dimethyl-1-oxo-4-(prop-2-enoylamino)hexan-2-yl]-methylcarbamic acid (CID 68614255) is [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-5,5-dimethyl-1-oxo-4-(prop-2-enoylamino)hexan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-5,5-dimethyl-1-oxo-4-(prop-2-enoylamino)hexan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-5,5-dimethyl-1-oxo-4-(prop-2-enoylamino)hexan-2-yl]-methylcarbamic acid is C=CC(=O)NC(C[C@@H](C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C)N(C)C(=O)O)C(C)(C)C.

What is the InChIKey of [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-5,5-dimethyl-1-oxo-4-(prop-2-enoylamino)hexan-2-yl]-methylcarbamic acid?

The InChIKey is WTFJASWZIPPXJJ-IJXUDUAISA-N. The full InChI is InChI=1S/C43H52N6O10S/c1-8-26-23-43(26,40(53)47-60(56,57)29-16-17-29)46-38(51)33-20-28(24-49(33)39(52)34(48(6)41(54)55)22-36(42(3,4)5)45-37(50)9-2)59-35-21-31(25-13-11-10-12-14-25)44-32-19-27(58-7)15-18-30(32)35/h8-15,18-19,21,26,28-29,33-34,36H,1-2,16-17,20,22-24H2,3-7H3,(H,45,50)(H,46,51)(H,47,53)(H,54,55)/t26-,28-,33+,34+,36?,43-/m1/s1.

What are the key properties of [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-5,5-dimethyl-1-oxo-4-(prop-2-enoylamino)hexan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-5,5-dimethyl-1-oxo-4-(prop-2-enoylamino)hexan-2-yl]-methylcarbamic acid has a molecular weight of 844.99 g/mol, XLogP of 4.01, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-5,5-dimethyl-1-oxo-4-(prop-2-enoylamino)hexan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 68614255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).