(3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide

C50H46N8O7S2 — CID 144715100

About (3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide

(3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide (PubChem CID 144715100) has the molecular formula C50H46N8O7S2 and a molecular weight of 935.10 g/mol. Its IUPAC name is (3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
• PubChem CID: 144715100
• Molecular Formula: C50H46N8O7S2
• Molecular Weight: 935.10 g/mol
• Exact Mass: 934.29
• IUPAC Name: (3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
• SMILES: C=CC(=O)N1CCCc2ccc(NC(=O)c3ccc4sc5c(c4c3)NC[C@@H](CC[C@@H]3CN(C(=O)C=C)c4cc(NC(=O)c6ccc7sc8c(c7c6)NC[C@@H](C)NC8=O)ccc4O3)NC5=O)cc21
• InChI: InChI=1S/C50H46N8O7S2/c1-4-41(59)57-18-6-7-27-8-11-30(21-36(27)57)54-47(61)29-10-17-40-35(20-29)44-46(67-40)50(64)56-32(24-52-44)12-14-33-25-58(42(60)5-2)37-22-31(13-15-38(37)65-33)55-48(62)28-9-16-39-34(19-28)43-45(66-39)49(63)53-26(3)23-51-43/h4-5,8-11,13,15-17,19-22,26,32-33,51-52H,1-2,6-7,12,14,18,23-25H2,3H3,(H,53,63)(H,54,61)(H,55,62)(H,56,64)/t26-,32-,33-/m1/s1
• InChIKey: UKNKVDHPFCWKIG-AWHRAJPHSA-N
• XLogP: 7.91
• TPSA: 190.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	935.10
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

The IUPAC name of (3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide (CID 144715100) is (3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide.

What is the SMILES notation for (3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

The canonical SMILES for (3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide is C=CC(=O)N1CCCc2ccc(NC(=O)c3ccc4sc5c(c4c3)NC[C@@H](CC[C@@H]3CN(C(=O)C=C)c4cc(NC(=O)c6ccc7sc8c(c7c6)NC[C@@H](C)NC8=O)ccc4O3)NC5=O)cc21.

What is the InChIKey of (3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

The InChIKey is UKNKVDHPFCWKIG-AWHRAJPHSA-N. The full InChI is InChI=1S/C50H46N8O7S2/c1-4-41(59)57-18-6-7-27-8-11-30(21-36(27)57)54-47(61)29-10-17-40-35(20-29)44-46(67-40)50(64)56-32(24-52-44)12-14-33-25-58(42(60)5-2)37-22-31(13-15-38(37)65-33)55-48(62)28-9-16-39-34(19-28)43-45(66-39)49(63)53-26(3)23-51-43/h4-5,8-11,13,15-17,19-22,26,32-33,51-52H,1-2,6-7,12,14,18,23-25H2,3H3,(H,53,63)(H,54,61)(H,55,62)(H,56,64)/t26-,32-,33-/m1/s1.

What are the key properties of (3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

(3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide has a molecular weight of 935.10 g/mol, XLogP of 7.91, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide is sourced from PubChem (CID 144715100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).