(2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C43H45ClF3N5O6S — CID 15955619

About (2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 15955619) has the molecular formula C43H45ClF3N5O6S and a molecular weight of 852.38 g/mol. Its IUPAC name is (2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 15955619
• Molecular Formula: C43H45ClF3N5O6S
• Molecular Weight: 852.38 g/mol
• Exact Mass: 851.27
• IUPAC Name: (2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3ccc(-c4ccc(Cl)cc4)s3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)o1
• InChI: InChI=1S/C43H45ClF3N5O6S/c1-26-14-15-48-20-34(26)38-12-10-31(58-38)19-28(41(55)50-40-33-4-2-3-5-37(33)57-24-36(40)54)18-30(53)21-52-17-16-51(23-35(52)42(56)49-25-43(45,46)47)22-32-11-13-39(59-32)27-6-8-29(44)9-7-27/h2-15,20,28,30,35-36,40,53-54H,16-19,21-25H2,1H3,(H,49,56)(H,50,55)/t28-,30-,35-,36+,40-/m0/s1
• InChIKey: NQBHHXONDCQLRN-NWPKOSFFSA-N
• XLogP: 6.42
• TPSA: 140.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.38
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 15955619) is (2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3ccc(-c4ccc(Cl)cc4)s3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)o1.

What is the InChIKey of (2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is NQBHHXONDCQLRN-NWPKOSFFSA-N. The full InChI is InChI=1S/C43H45ClF3N5O6S/c1-26-14-15-48-20-34(26)38-12-10-31(58-38)19-28(41(55)50-40-33-4-2-3-5-37(33)57-24-36(40)54)18-30(53)21-52-17-16-51(23-35(52)42(56)49-25-43(45,46)47)22-32-11-13-39(59-32)27-6-8-29(44)9-7-27/h2-15,20,28,30,35-36,40,53-54H,16-19,21-25H2,1H3,(H,49,56)(H,50,55)/t28-,30-,35-,36+,40-/m0/s1.

What are the key properties of (2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 852.38 g/mol, XLogP of 6.42, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 15955619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).