(2S,4R)-4-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chloroanilino]-N-(2-aminoethyl)pyrrolidine-2-carboxamide

C35H52ClFN8O3 — CID 177236893

About (2S,4R)-4-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chloroanilino]-N-(2-aminoethyl)pyrrolidine-2-carboxamide

(2S,4R)-4-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chloroanilino]-N-(2-aminoethyl)pyrrolidine-2-carboxamide (PubChem CID 177236893) has the molecular formula C35H52ClFN8O3 and a molecular weight of 687.31 g/mol. Its IUPAC name is (2S,4R)-4-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chloroanilino]-N-(2-aminoethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chloroanilino]-N-(2-aminoethyl)pyrrolidine-2-carboxamide
• PubChem CID: 177236893
• Molecular Formula: C35H52ClFN8O3
• Molecular Weight: 687.31 g/mol
• Exact Mass: 686.38
• IUPAC Name: (2S,4R)-4-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chloroanilino]-N-(2-aminoethyl)pyrrolidine-2-carboxamide
• SMILES: CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3N[C@H]3CN[C@H](C(=O)NCCN)C3)CC2)CC1
• InChI: InChI=1S/C35H52ClFN8O3/c1-2-48-32-5-3-4-29(37)28(32)23-44-16-18-45(19-17-44)35(47)33(39)24-8-13-43(14-9-24)15-10-25-20-26(36)6-7-30(25)42-27-21-31(41-22-27)34(46)40-12-11-38/h3-7,20,24,27,31,33,41-42H,2,8-19,21-23,38-39H2,1H3,(H,40,46)/t27-,31+,33-/m1/s1
• InChIKey: ZVKULQUJWTVLHA-QMOBXOPCSA-N
• XLogP: 2.02
• TPSA: 141.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.31
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chloroanilino]-N-(2-aminoethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chloroanilino]-N-(2-aminoethyl)pyrrolidine-2-carboxamide (CID 177236893) is (2S,4R)-4-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chloroanilino]-N-(2-aminoethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chloroanilino]-N-(2-aminoethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chloroanilino]-N-(2-aminoethyl)pyrrolidine-2-carboxamide is CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3N[C@H]3CN[C@H](C(=O)NCCN)C3)CC2)CC1.

What is the InChIKey of (2S,4R)-4-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chloroanilino]-N-(2-aminoethyl)pyrrolidine-2-carboxamide?

The InChIKey is ZVKULQUJWTVLHA-QMOBXOPCSA-N. The full InChI is InChI=1S/C35H52ClFN8O3/c1-2-48-32-5-3-4-29(37)28(32)23-44-16-18-45(19-17-44)35(47)33(39)24-8-13-43(14-9-24)15-10-25-20-26(36)6-7-30(25)42-27-21-31(41-22-27)34(46)40-12-11-38/h3-7,20,24,27,31,33,41-42H,2,8-19,21-23,38-39H2,1H3,(H,40,46)/t27-,31+,33-/m1/s1.

What are the key properties of (2S,4R)-4-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chloroanilino]-N-(2-aminoethyl)pyrrolidine-2-carboxamide?

(2S,4R)-4-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chloroanilino]-N-(2-aminoethyl)pyrrolidine-2-carboxamide has a molecular weight of 687.31 g/mol, XLogP of 2.02, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chloroanilino]-N-(2-aminoethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 177236893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).