(2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-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-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid

C47H61F3N6O8 — CID 155569478

IUPAC(2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-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-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCOC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CCc2ccccc2)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
InChIInChI=1S/C45H60N6O6.C2HF3O2/c1-29(2)42(50(4)5)45(56)49-37(25-32-17-11-8-12-18-32)44(55)48-36(23-22-31-15-9-7-10-16-31)43(54)47-30(3)21-24-40(52)51-38(39(57-6)27-41(51)53)26-33-28-46-35-20-14-13-19-34(33)35;3-2(4,5)1(6)7/h7,9-10,13-16,19-21,24,27-30,32,36-38,42,46H,8,11-12,17-18,22-23,25-26H2,1-6H3,(H,47,54)(H,48,55)(H,49,56);(H,6,7)/b24-21+;/t30-,36-,37-,38-,42-;/m0./s1
InChIKeyYZNSOYQIVZZLRQ-DRUCLEGJSA-N
MW895.03 g/mol
LogP5.83
Rot. Bonds18

About (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-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-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid

(2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-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-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 155569478) has the molecular formula C47H61F3N6O8 and a molecular weight of 895.03 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-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-oxo-4-phenylbutan-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)-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-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid
PubChem CID155569478
Molecular FormulaC47H61F3N6O8
Molecular Weight895.03 g/mol
Exact Mass894.45
IUPAC Name(2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-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-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCOC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CCc2ccccc2)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
InChIInChI=1S/C45H60N6O6.C2HF3O2/c1-29(2)42(50(4)5)45(56)49-37(25-32-17-11-8-12-18-32)44(55)48-36(23-22-31-15-9-7-10-16-31)43(54)47-30(3)21-24-40(52)51-38(39(57-6)27-41(51)53)26-33-28-46-35-20-14-13-19-34(33)35;3-2(4,5)1(6)7/h7,9-10,13-16,19-21,24,27-30,32,36-38,42,46H,8,11-12,17-18,22-23,25-26H2,1-6H3,(H,47,54)(H,48,55)(H,49,56);(H,6,7)/b24-21+;/t30-,36-,37-,38-,42-;/m0./s1
InChIKeyYZNSOYQIVZZLRQ-DRUCLEGJSA-N
XLogP5.83
TPSA190.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.03
LogP ≤ 55.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-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-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-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-oxo-4-phenylbutan-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)-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-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid (CID 155569478) is (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-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-oxo-4-phenylbutan-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)-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-oxo-4-phenylbutan-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)-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-oxo-4-phenylbutan-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](CCc2ccccc2)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)-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-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is YZNSOYQIVZZLRQ-DRUCLEGJSA-N. The full InChI is InChI=1S/C45H60N6O6.C2HF3O2/c1-29(2)42(50(4)5)45(56)49-37(25-32-17-11-8-12-18-32)44(55)48-36(23-22-31-15-9-7-10-16-31)43(54)47-30(3)21-24-40(52)51-38(39(57-6)27-41(51)53)26-33-28-46-35-20-14-13-19-34(33)35;3-2(4,5)1(6)7/h7,9-10,13-16,19-21,24,27-30,32,36-38,42,46H,8,11-12,17-18,22-23,25-26H2,1-6H3,(H,47,54)(H,48,55)(H,49,56);(H,6,7)/b24-21+;/t30-,36-,37-,38-,42-;/m0./s1.
What are the key properties of (2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-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-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(2S)-3-cyclohexyl-1-[[(2S)-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-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 895.03 g/mol, XLogP of 5.83, 18 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)-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-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155569478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).