(3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid

C35H42Cl2F4N6O6 — CID 11506002

IUPAC(3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)[C@@]1(NC(=O)[C@H](CCCCN)NC(=O)CCc2ccc(F)cc2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C33H41Cl2FN6O4.C2HF3O2/c1-18(2)28(30(38)44)41-32(46)33(13-12-25-23(17-33)22-15-20(34)16-24(35)29(22)40-25)42-31(45)26(5-3-4-14-37)39-27(43)11-8-19-6-9-21(36)10-7-19;3-2(4,5)1(6)7/h6-7,9-10,15-16,18,26,28,40H,3-5,8,11-14,17,37H2,1-2H3,(H2,38,44)(H,39,43)(H,41,46)(H,42,45);(H,6,7)/t26-,28-,33+;/m0./s1
InChIKeyPGTFQBKYJRUNAJ-VVUVXTELSA-N
MW789.65 g/mol
LogP4.46
Rot. Bonds14

About (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid

(3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11506002) has the molecular formula C35H42Cl2F4N6O6 and a molecular weight of 789.65 g/mol. Its IUPAC name is (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11506002
Molecular FormulaC35H42Cl2F4N6O6
Molecular Weight789.65 g/mol
Exact Mass788.25
IUPAC Name(3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)[C@@]1(NC(=O)[C@H](CCCCN)NC(=O)CCc2ccc(F)cc2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C33H41Cl2FN6O4.C2HF3O2/c1-18(2)28(30(38)44)41-32(46)33(13-12-25-23(17-33)22-15-20(34)16-24(35)29(22)40-25)42-31(45)26(5-3-4-14-37)39-27(43)11-8-19-6-9-21(36)10-7-19;3-2(4,5)1(6)7/h6-7,9-10,15-16,18,26,28,40H,3-5,8,11-14,17,37H2,1-2H3,(H2,38,44)(H,39,43)(H,41,46)(H,42,45);(H,6,7)/t26-,28-,33+;/m0./s1
InChIKeyPGTFQBKYJRUNAJ-VVUVXTELSA-N
XLogP4.46
TPSA209.50 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.65
LogP ≤ 54.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 11506002) is (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)[C@H](NC(=O)[C@@]1(NC(=O)[C@H](CCCCN)NC(=O)CCc2ccc(F)cc2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PGTFQBKYJRUNAJ-VVUVXTELSA-N. The full InChI is InChI=1S/C33H41Cl2FN6O4.C2HF3O2/c1-18(2)28(30(38)44)41-32(46)33(13-12-25-23(17-33)22-15-20(34)16-24(35)29(22)40-25)42-31(45)26(5-3-4-14-37)39-27(43)11-8-19-6-9-21(36)10-7-19;3-2(4,5)1(6)7/h6-7,9-10,15-16,18,26,28,40H,3-5,8,11-14,17,37H2,1-2H3,(H2,38,44)(H,39,43)(H,41,46)(H,42,45);(H,6,7)/t26-,28-,33+;/m0./s1.
What are the key properties of (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid?
(3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 789.65 g/mol, XLogP of 4.46, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11506002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).