[1-[[(4S,7S,9aS)-7-[[2-[[4-[[2-[[(4S,7S,9aS)-4-[2-[carboxy(methyl)amino]propanoylamino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C56H74N8O12S2 — CID 146596789

About [1-[[(4S,7S,9aS)-7-[[2-[[4-[[2-[[(4S,7S,9aS)-4-[2-[carboxy(methyl)amino]propanoylamino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[1-[[(4S,7S,9aS)-7-[[2-[[4-[[2-[[(4S,7S,9aS)-4-[2-[carboxy(methyl)amino]propanoylamino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 146596789) has the molecular formula C56H74N8O12S2 and a molecular weight of 1115.39 g/mol. Its IUPAC name is [1-[[(4S,7S,9aS)-7-[[2-[[4-[[2-[[(4S,7S,9aS)-4-[2-[carboxy(methyl)amino]propanoylamino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[[(4S,7S,9aS)-7-[[2-[[4-[[2-[[(4S,7S,9aS)-4-[2-[carboxy(methyl)amino]propanoylamino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 146596789
• Molecular Formula: C56H74N8O12S2
• Molecular Weight: 1115.39 g/mol
• Exact Mass: 1114.49
• IUPAC Name: [1-[[(4S,7S,9aS)-7-[[2-[[4-[[2-[[(4S,7S,9aS)-4-[2-[carboxy(methyl)amino]propanoylamino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: CC(C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC(COCc3ccc(COCC(NC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)C(C)N(C)C(=O)O)CCS[C@H]5CC4(C)C)c4ccccc4)cc3)c3ccccc3)N2C1=O)N(C)C(=O)O
• InChI: InChI=1S/C56H74N8O12S2/c1-33(61(7)53(71)72)47(65)57-39-23-25-77-43-27-55(3,4)45(63(43)51(39)69)49(67)59-41(37-15-11-9-12-16-37)31-75-29-35-19-21-36(22-20-35)30-76-32-42(38-17-13-10-14-18-38)60-50(68)46-56(5,6)28-44-64(46)52(70)40(24-26-78-44)58-48(66)34(2)62(8)54(73)74/h9-22,33-34,39-46H,23-32H2,1-8H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,71,72)(H,73,74)/t33?,34?,39-,40-,41?,42?,43-,44-,45+,46+/m0/s1
• InChIKey: PXXQSNMENDQYEH-ZBNXJNRKSA-N
• XLogP: 5.58
• TPSA: 256.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1115.39
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [1-[[(4S,7S,9aS)-7-[[2-[[4-[[2-[[(4S,7S,9aS)-4-[2-[carboxy(methyl)amino]propanoylamino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [1-[[(4S,7S,9aS)-7-[[2-[[4-[[2-[[(4S,7S,9aS)-4-[2-[carboxy(methyl)amino]propanoylamino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 146596789) is [1-[[(4S,7S,9aS)-7-[[2-[[4-[[2-[[(4S,7S,9aS)-4-[2-[carboxy(methyl)amino]propanoylamino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [1-[[(4S,7S,9aS)-7-[[2-[[4-[[2-[[(4S,7S,9aS)-4-[2-[carboxy(methyl)amino]propanoylamino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [1-[[(4S,7S,9aS)-7-[[2-[[4-[[2-[[(4S,7S,9aS)-4-[2-[carboxy(methyl)amino]propanoylamino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is CC(C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC(COCc3ccc(COCC(NC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)C(C)N(C)C(=O)O)CCS[C@H]5CC4(C)C)c4ccccc4)cc3)c3ccccc3)N2C1=O)N(C)C(=O)O.

What is the InChIKey of [1-[[(4S,7S,9aS)-7-[[2-[[4-[[2-[[(4S,7S,9aS)-4-[2-[carboxy(methyl)amino]propanoylamino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is PXXQSNMENDQYEH-ZBNXJNRKSA-N. The full InChI is InChI=1S/C56H74N8O12S2/c1-33(61(7)53(71)72)47(65)57-39-23-25-77-43-27-55(3,4)45(63(43)51(39)69)49(67)59-41(37-15-11-9-12-16-37)31-75-29-35-19-21-36(22-20-35)30-76-32-42(38-17-13-10-14-18-38)60-50(68)46-56(5,6)28-44-64(46)52(70)40(24-26-78-44)58-48(66)34(2)62(8)54(73)74/h9-22,33-34,39-46H,23-32H2,1-8H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,71,72)(H,73,74)/t33?,34?,39-,40-,41?,42?,43-,44-,45+,46+/m0/s1.

What are the key properties of [1-[[(4S,7S,9aS)-7-[[2-[[4-[[2-[[(4S,7S,9aS)-4-[2-[carboxy(methyl)amino]propanoylamino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

[1-[[(4S,7S,9aS)-7-[[2-[[4-[[2-[[(4S,7S,9aS)-4-[2-[carboxy(methyl)amino]propanoylamino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 1115.39 g/mol, XLogP of 5.58, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(4S,7S,9aS)-7-[[2-[[4-[[2-[[(4S,7S,9aS)-4-[2-[carboxy(methyl)amino]propanoylamino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 146596789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).