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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C46H63F3N6O8 — CID 155556814

IUPACN-[(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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C44H62N6O6.C2HF3O2/c1-29(18-19-40(51)50-38(39(56-3)27-41(50)52)26-33-28-45-35-17-11-10-16-34(33)35)46-43(54)36(24-30-12-6-4-7-13-30)48-44(55)37(25-31-14-8-5-9-15-31)47-42(53)32-20-22-49(2)23-21-32;3-2(4,5)1(6)7/h10-11,16-19,27-32,36-38,45H,4-9,12-15,20-26H2,1-3H3,(H,46,54)(H,47,53)(H,48,55);(H,6,7)/b19-18+;/t29-,36-,37-,38-;/m0./s1
InChIKeyWGXVVRIYCSLFHI-WAXNDSDYSA-N
MW885.04 g/mol
LogP5.92
Rot. Bonds15

About 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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid

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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155556814) has the molecular formula C46H63F3N6O8 and a molecular weight of 885.04 g/mol. Its IUPAC name is 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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155556814
Molecular FormulaC46H63F3N6O8
Molecular Weight885.04 g/mol
Exact Mass884.47
IUPAC NameN-[(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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C44H62N6O6.C2HF3O2/c1-29(18-19-40(51)50-38(39(56-3)27-41(50)52)26-33-28-45-35-17-11-10-16-34(33)35)46-43(54)36(24-30-12-6-4-7-13-30)48-44(55)37(25-31-14-8-5-9-15-31)47-42(53)32-20-22-49(2)23-21-32;3-2(4,5)1(6)7/h10-11,16-19,27-32,36-38,45H,4-9,12-15,20-26H2,1-3H3,(H,46,54)(H,47,53)(H,48,55);(H,6,7)/b19-18+;/t29-,36-,37-,38-;/m0./s1
InChIKeyWGXVVRIYCSLFHI-WAXNDSDYSA-N
XLogP5.92
TPSA190.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.04
LogP ≤ 55.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155556814) is 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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 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]-1-methylpiperidine-4-carboxamide;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)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WGXVVRIYCSLFHI-WAXNDSDYSA-N. The full InChI is InChI=1S/C44H62N6O6.C2HF3O2/c1-29(18-19-40(51)50-38(39(56-3)27-41(50)52)26-33-28-45-35-17-11-10-16-34(33)35)46-43(54)36(24-30-12-6-4-7-13-30)48-44(55)37(25-31-14-8-5-9-15-31)47-42(53)32-20-22-49(2)23-21-32;3-2(4,5)1(6)7/h10-11,16-19,27-32,36-38,45H,4-9,12-15,20-26H2,1-3H3,(H,46,54)(H,47,53)(H,48,55);(H,6,7)/b19-18+;/t29-,36-,37-,38-;/m0./s1.
What are the key properties of 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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 885.04 g/mol, XLogP of 5.92, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155556814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).