(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid

C47H63F3N6O8 — CID 155513744

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCOC1=CC(=O)N(C(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C45H62N6O6.C2HF3O2/c1-28(2)23-36(48-44(55)37(24-29(3)4)49-45(56)42(30(5)6)50(7)8)43(54)47-33(20-19-31-15-11-10-12-16-31)21-22-40(52)51-38(39(57-9)26-41(51)53)25-32-27-46-35-18-14-13-17-34(32)35;3-2(4,5)1(6)7/h10-18,21-22,26-30,33,36-38,42,46H,19-20,23-25H2,1-9H3,(H,47,54)(H,48,55)(H,49,56);(H,6,7)/b22-21+;/t33-,36-,37-,38-,42-;/m0./s1
InChIKeyOQPGPBMHWBMIBQ-PTOTYTCESA-N
MW897.05 g/mol
LogP5.93
Rot. Bonds20

About (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 155513744) has the molecular formula C47H63F3N6O8 and a molecular weight of 897.05 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID155513744
Molecular FormulaC47H63F3N6O8
Molecular Weight897.05 g/mol
Exact Mass896.47
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCOC1=CC(=O)N(C(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C45H62N6O6.C2HF3O2/c1-28(2)23-36(48-44(55)37(24-29(3)4)49-45(56)42(30(5)6)50(7)8)43(54)47-33(20-19-31-15-11-10-12-16-31)21-22-40(52)51-38(39(57-9)26-41(51)53)25-32-27-46-35-18-14-13-17-34(32)35;3-2(4,5)1(6)7/h10-18,21-22,26-30,33,36-38,42,46H,19-20,23-25H2,1-9H3,(H,47,54)(H,48,55)(H,49,56);(H,6,7)/b22-21+;/t33-,36-,37-,38-,42-;/m0./s1
InChIKeyOQPGPBMHWBMIBQ-PTOTYTCESA-N
XLogP5.93
TPSA190.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.05
LogP ≤ 55.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid (CID 155513744) is (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid is COC1=CC(=O)N(C(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)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)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is OQPGPBMHWBMIBQ-PTOTYTCESA-N. The full InChI is InChI=1S/C45H62N6O6.C2HF3O2/c1-28(2)23-36(48-44(55)37(24-29(3)4)49-45(56)42(30(5)6)50(7)8)43(54)47-33(20-19-31-15-11-10-12-16-31)21-22-40(52)51-38(39(57-9)26-41(51)53)25-32-27-46-35-18-14-13-17-34(32)35;3-2(4,5)1(6)7/h10-18,21-22,26-30,33,36-38,42,46H,19-20,23-25H2,1-9H3,(H,47,54)(H,48,55)(H,49,56);(H,6,7)/b22-21+;/t33-,36-,37-,38-,42-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 897.05 g/mol, XLogP of 5.93, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155513744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).