(2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate

C34H40ClF3N4O7 — CID 146584240

IUPAC(2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
SMILESCOC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(=O)C(F)(F)F)[C@H]2CCc3ccccc32)C1
InChIInChI=1S/C34H40ClF3N4O7/c1-20(39)29(44)40-27(18-48-2)30(45)41-33(17-21-8-11-23(35)12-9-21)14-5-15-42(19-33)31(46)26(16-28(43)49-32(47)34(36,37)38)25-13-10-22-6-3-4-7-24(22)25/h3-4,6-9,11-12,20,25-27H,5,10,13-19,39H2,1-2H3,(H,40,44)(H,41,45)/t20-,25-,26-,27-,33+/m0/s1
InChIKeyGMUQJUUHBBJTCI-HBRBHGPYSA-N
MW709.16 g/mol
LogP3.21
Rot. Bonds12

About (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate

(2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate (PubChem CID 146584240) has the molecular formula C34H40ClF3N4O7 and a molecular weight of 709.16 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
PubChem CID146584240
Molecular FormulaC34H40ClF3N4O7
Molecular Weight709.16 g/mol
Exact Mass708.25
IUPAC Name(2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
SMILESCOC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(=O)C(F)(F)F)[C@H]2CCc3ccccc32)C1
InChIInChI=1S/C34H40ClF3N4O7/c1-20(39)29(44)40-27(18-48-2)30(45)41-33(17-21-8-11-23(35)12-9-21)14-5-15-42(19-33)31(46)26(16-28(43)49-32(47)34(36,37)38)25-13-10-22-6-3-4-7-24(22)25/h3-4,6-9,11-12,20,25-27H,5,10,13-19,39H2,1-2H3,(H,40,44)(H,41,45)/t20-,25-,26-,27-,33+/m0/s1
InChIKeyGMUQJUUHBBJTCI-HBRBHGPYSA-N
XLogP3.21
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.16
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate (CID 146584240) is (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate is COC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(=O)C(F)(F)F)[C@H]2CCc3ccccc32)C1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?
The InChIKey is GMUQJUUHBBJTCI-HBRBHGPYSA-N. The full InChI is InChI=1S/C34H40ClF3N4O7/c1-20(39)29(44)40-27(18-48-2)30(45)41-33(17-21-8-11-23(35)12-9-21)14-5-15-42(19-33)31(46)26(16-28(43)49-32(47)34(36,37)38)25-13-10-22-6-3-4-7-24(22)25/h3-4,6-9,11-12,20,25-27H,5,10,13-19,39H2,1-2H3,(H,40,44)(H,41,45)/t20-,25-,26-,27-,33+/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?
(2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate has a molecular weight of 709.16 g/mol, XLogP of 3.21, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate is sourced from PubChem (CID 146584240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).