N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C30H40FN5O5 — CID 166691864

About N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 166691864) has the molecular formula C30H40FN5O5 and a molecular weight of 569.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 166691864
• Molecular Formula: C30H40FN5O5
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.30
• IUPAC Name: N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](CC1CCC(F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C30H40FN5O5/c1-17(2)26(36-29(40)25-15-19-5-3-4-6-23(19)34-25)30(41)35-24(13-18-7-9-21(31)10-8-18)28(39)33-22(16-37)14-20-11-12-32-27(20)38/h3-6,15-18,20-22,24,26,34H,7-14H2,1-2H3,(H,32,38)(H,33,39)(H,35,41)(H,36,40)/t18?,20-,21?,22-,24-,26-/m0/s1
• InChIKey: IQVJSYZQGDJMGX-DQYDZGQLSA-N
• XLogP: 2.54
• TPSA: 149.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 166691864) is N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](CC1CCC(F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is IQVJSYZQGDJMGX-DQYDZGQLSA-N. The full InChI is InChI=1S/C30H40FN5O5/c1-17(2)26(36-29(40)25-15-19-5-3-4-6-23(19)34-25)30(41)35-24(13-18-7-9-21(31)10-8-18)28(39)33-22(16-37)14-20-11-12-32-27(20)38/h3-6,15-18,20-22,24,26,34H,7-14H2,1-2H3,(H,32,38)(H,33,39)(H,35,41)(H,36,40)/t18?,20-,21?,22-,24-,26-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 569.68 g/mol, XLogP of 2.54, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166691864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).