[(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C31H38N4O7 — CID 118467893

About [(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 118467893) has the molecular formula C31H38N4O7 and a molecular weight of 578.67 g/mol. Its IUPAC name is [(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 118467893
• Molecular Formula: C31H38N4O7
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.27
• IUPAC Name: [(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: C[C@@H](C(=O)N[C@H]1Cc2cc(O)c(O)cc2[C@H]2CC(C)(C)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O)N(C)C(=O)O
• InChI: InChI=1S/C31H38N4O7/c1-16(34(4)30(41)42)27(38)33-22-12-18-13-24(36)25(37)14-20(18)23-15-31(2,3)26(35(23)29(22)40)28(39)32-21-11-7-9-17-8-5-6-10-19(17)21/h5-6,8,10,13-14,16,21-23,26,36-37H,7,9,11-12,15H2,1-4H3,(H,32,39)(H,33,38)(H,41,42)/t16-,21+,22-,23+,26?/m0/s1
• InChIKey: DZMTYLAQWRMQQC-VNTVSQQUSA-N
• XLogP: 3.00
• TPSA: 159.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 118467893) is [(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is C[C@@H](C(=O)N[C@H]1Cc2cc(O)c(O)cc2[C@H]2CC(C)(C)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O)N(C)C(=O)O.

What is the InChIKey of [(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is DZMTYLAQWRMQQC-VNTVSQQUSA-N. The full InChI is InChI=1S/C31H38N4O7/c1-16(34(4)30(41)42)27(38)33-22-12-18-13-24(36)25(37)14-20(18)23-15-31(2,3)26(35(23)29(22)40)28(39)32-21-11-7-9-17-8-5-6-10-19(17)21/h5-6,8,10,13-14,16,21-23,26,36-37H,7,9,11-12,15H2,1-4H3,(H,32,39)(H,33,38)(H,41,42)/t16-,21+,22-,23+,26?/m0/s1.

What are the key properties of [(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 578.67 g/mol, XLogP of 3.00, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 118467893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).