[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbothioyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-methylcarbamic acid

C62H82N8O9S5 — CID 146596944

About [(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbothioyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-methylcarbamic acid

[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbothioyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-methylcarbamic acid (PubChem CID 146596944) has the molecular formula C62H82N8O9S5 and a molecular weight of 1243.72 g/mol. Its IUPAC name is [(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbothioyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbothioyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-methylcarbamic acid
• PubChem CID: 146596944
• Molecular Formula: C62H82N8O9S5
• Molecular Weight: 1243.72 g/mol
• Exact Mass: 1242.48
• IUPAC Name: [(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbothioyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-methylcarbamic acid
• SMILES: C[C@@H](C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H]3c4ccccc4C[C@H]3OCc3ccc(CO[C@@H]4Cc5ccccc5[C@@H]4NC(=S)[C@H]4N5C(=O)[C@@H](NC(=S)[C@H](C)N(C)C(=O)OC(C)(C)C)CCS[C@H]5CC4(C)C)cc3)N2C1=O)N(C)C(=O)O
• InChI: InChI=1S/C62H82N8O9S5/c1-34(67(10)58(74)75)53(80)63-42-24-26-83-46-30-61(6,7)50(69(46)56(42)72)52(71)65-48-40-18-14-12-16-38(40)28-44(48)77-32-36-20-22-37(23-21-36)33-78-45-29-39-17-13-15-19-41(39)49(45)66-55(82)51-62(8,9)31-47-70(51)57(73)43(25-27-84-47)64-54(81)35(2)68(11)59(76)79-60(3,4)5/h12-23,34-35,42-51H,24-33H2,1-11H3,(H,63,80)(H,64,81)(H,65,71)(H,66,82)(H,74,75)/t34-,35-,42-,43-,44+,45+,46-,47-,48-,49-,50+,51+/m0/s1
• InChIKey: XEOWUMQMJPVNNQ-GTDPNIRSSA-N
• XLogP: 9.09
• TPSA: 194.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.72
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbothioyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbothioyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-methylcarbamic acid (CID 146596944) is [(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbothioyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbothioyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbothioyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-methylcarbamic acid is C[C@@H](C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H]3c4ccccc4C[C@H]3OCc3ccc(CO[C@@H]4Cc5ccccc5[C@@H]4NC(=S)[C@H]4N5C(=O)[C@@H](NC(=S)[C@H](C)N(C)C(=O)OC(C)(C)C)CCS[C@H]5CC4(C)C)cc3)N2C1=O)N(C)C(=O)O.

What is the InChIKey of [(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbothioyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-methylcarbamic acid?

The InChIKey is XEOWUMQMJPVNNQ-GTDPNIRSSA-N. The full InChI is InChI=1S/C62H82N8O9S5/c1-34(67(10)58(74)75)53(80)63-42-24-26-83-46-30-61(6,7)50(69(46)56(42)72)52(71)65-48-40-18-14-12-16-38(40)28-44(48)77-32-36-20-22-37(23-21-36)33-78-45-29-39-17-13-15-19-41(39)49(45)66-55(82)51-62(8,9)31-47-70(51)57(73)43(25-27-84-47)64-54(81)35(2)68(11)59(76)79-60(3,4)5/h12-23,34-35,42-51H,24-33H2,1-11H3,(H,63,80)(H,64,81)(H,65,71)(H,66,82)(H,74,75)/t34-,35-,42-,43-,44+,45+,46-,47-,48-,49-,50+,51+/m0/s1.

What are the key properties of [(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbothioyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbothioyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-methylcarbamic acid has a molecular weight of 1243.72 g/mol, XLogP of 9.09, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbothioyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 146596944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).