(2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C37H46F3N7O7 — CID 56655959

IUPAC(2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(C(=O)N2[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C)C(=O)N[C@@H](Cc3ccc(C)cc3)C(N)=O)C[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C35H45N7O5.C2HF3O2/c1-20-12-14-22(15-13-20)17-26(31(38)43)40-32(44)21(2)39-33(45)28-11-6-16-41(28)35(47)29-19-23-7-3-4-10-27(23)42(29)34(46)25-9-5-8-24(18-25)30(36)37;3-2(4,5)1(6)7/h5,8-9,12-15,18,21,23,26-29H,3-4,6-7,10-11,16-17,19H2,1-2H3,(H3,36,37)(H2,38,43)(H,39,45)(H,40,44);(H,6,7)/t21-,23+,26+,27+,28+,29+;/m1./s1
InChIKeyDEEGZSLWQXOCTR-YMSPXKILSA-N
MW757.81 g/mol
LogP2.39
Rot. Bonds10

About (2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 56655959) has the molecular formula C37H46F3N7O7 and a molecular weight of 757.81 g/mol. Its IUPAC name is (2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID56655959
Molecular FormulaC37H46F3N7O7
Molecular Weight757.81 g/mol
Exact Mass757.34
IUPAC Name(2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(C(=O)N2[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C)C(=O)N[C@@H](Cc3ccc(C)cc3)C(N)=O)C[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C35H45N7O5.C2HF3O2/c1-20-12-14-22(15-13-20)17-26(31(38)43)40-32(44)21(2)39-33(45)28-11-6-16-41(28)35(47)29-19-23-7-3-4-10-27(23)42(29)34(46)25-9-5-8-24(18-25)30(36)37;3-2(4,5)1(6)7/h5,8-9,12-15,18,21,23,26-29H,3-4,6-7,10-11,16-17,19H2,1-2H3,(H3,36,37)(H2,38,43)(H,39,45)(H,40,44);(H,6,7)/t21-,23+,26+,27+,28+,29+;/m1./s1
InChIKeyDEEGZSLWQXOCTR-YMSPXKILSA-N
XLogP2.39
TPSA229.08 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.81
LogP ≤ 52.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 56655959) is (2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(C(=O)N2[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C)C(=O)N[C@@H](Cc3ccc(C)cc3)C(N)=O)C[C@@H]3CCCC[C@@H]32)c1.
What is the InChIKey of (2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DEEGZSLWQXOCTR-YMSPXKILSA-N. The full InChI is InChI=1S/C35H45N7O5.C2HF3O2/c1-20-12-14-22(15-13-20)17-26(31(38)43)40-32(44)21(2)39-33(45)28-11-6-16-41(28)35(47)29-19-23-7-3-4-10-27(23)42(29)34(46)25-9-5-8-24(18-25)30(36)37;3-2(4,5)1(6)7/h5,8-9,12-15,18,21,23,26-29H,3-4,6-7,10-11,16-17,19H2,1-2H3,(H3,36,37)(H2,38,43)(H,39,45)(H,40,44);(H,6,7)/t21-,23+,26+,27+,28+,29+;/m1./s1.
What are the key properties of (2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 757.81 g/mol, XLogP of 2.39, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3aS,7aS)-1-(3-carbamimidoylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[(2R)-1-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56655959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).