N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide

C33H43N5O5 — CID 177107700

About N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide

N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide (PubChem CID 177107700) has the molecular formula C33H43N5O5 and a molecular weight of 589.74 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide
• PubChem CID: 177107700
• Molecular Formula: C33H43N5O5
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.33
• IUPAC Name: N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide
• SMILES: C=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)c1cc3c(C)cccc3[nH]1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C33H43N5O5/c1-8-24(39)22(14-18-12-13-34-28(18)40)36-30(42)26-25-20(33(25,6)7)16-38(26)31(43)27(32(3,4)5)37-29(41)23-15-19-17(2)10-9-11-21(19)35-23/h8-11,15,18,20,22,25-27,35H,1,12-14,16H2,2-7H3,(H,34,40)(H,36,42)(H,37,41)/t18-,20-,22-,25-,26-,27+/m0/s1
• InChIKey: NSSXOTNZPFDZLX-VBWMQHJESA-N
• XLogP: 2.87
• TPSA: 140.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide (CID 177107700) is N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide is C=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)c1cc3c(C)cccc3[nH]1)C(C)(C)C)C2(C)C.

What is the InChIKey of N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide?

The InChIKey is NSSXOTNZPFDZLX-VBWMQHJESA-N. The full InChI is InChI=1S/C33H43N5O5/c1-8-24(39)22(14-18-12-13-34-28(18)40)36-30(42)26-25-20(33(25,6)7)16-38(26)31(43)27(32(3,4)5)37-29(41)23-15-19-17(2)10-9-11-21(19)35-23/h8-11,15,18,20,22,25-27,35H,1,12-14,16H2,2-7H3,(H,34,40)(H,36,42)(H,37,41)/t18-,20-,22-,25-,26-,27+/m0/s1.

What are the key properties of N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide?

N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide has a molecular weight of 589.74 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 177107700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).