(2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid

C46H65F3N6O8 — CID 155537774

About (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid

(2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 155537774) has the molecular formula C46H65F3N6O8 and a molecular weight of 887.05 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155537774
• Molecular Formula: C46H65F3N6O8
• Molecular Weight: 887.05 g/mol
• Exact Mass: 886.48
• IUPAC Name: (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid
• SMILES: COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C44H64N6O6.C2HF3O2/c1-28(2)41(49(4)5)44(55)48-36(24-31-17-11-8-12-18-31)43(54)47-35(23-30-15-9-7-10-16-30)42(53)46-29(3)21-22-39(51)50-37(38(56-6)26-40(50)52)25-32-27-45-34-20-14-13-19-33(32)34;3-2(4,5)1(6)7/h13-14,19-22,26-31,35-37,41,45H,7-12,15-18,23-25H2,1-6H3,(H,46,53)(H,47,54)(H,48,55);(H,6,7)/b22-21+;/t29-,35-,36-,37-,41-;/m0./s1
• InChIKey: KYAMYSXEZQEOFU-OFGXXKEXSA-N
• XLogP: 6.17
• TPSA: 190.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.05
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid (CID 155537774) is (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid is COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid?

The InChIKey is KYAMYSXEZQEOFU-OFGXXKEXSA-N. The full InChI is InChI=1S/C44H64N6O6.C2HF3O2/c1-28(2)41(49(4)5)44(55)48-36(24-31-17-11-8-12-18-31)43(54)47-35(23-30-15-9-7-10-16-30)42(53)46-29(3)21-22-39(51)50-37(38(56-6)26-40(50)52)25-32-27-45-34-20-14-13-19-33(32)34;3-2(4,5)1(6)7/h13-14,19-22,26-31,35-37,41,45H,7-12,15-18,23-25H2,1-6H3,(H,46,53)(H,47,54)(H,48,55);(H,6,7)/b22-21+;/t29-,35-,36-,37-,41-;/m0./s1.

What are the key properties of (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid?

(2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 887.05 g/mol, XLogP of 6.17, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-3-cyclohexyl-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155537774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).