(2S)-N-[2-[[(2S)-1-[(2S)-2-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(4-methoxyphenyl)carbamothioylamino]acetyl]amino]-3-phenylpropanamide

C45H50Cl2N8O6S — CID 57328717

About (2S)-N-[2-[[(2S)-1-[(2S)-2-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(4-methoxyphenyl)carbamothioylamino]acetyl]amino]-3-phenylpropanamide

(2S)-N-[2-[[(2S)-1-[(2S)-2-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(4-methoxyphenyl)carbamothioylamino]acetyl]amino]-3-phenylpropanamide (PubChem CID 57328717) has the molecular formula C45H50Cl2N8O6S and a molecular weight of 901.92 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S)-1-[(2S)-2-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(4-methoxyphenyl)carbamothioylamino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[(2S)-1-[(2S)-2-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(4-methoxyphenyl)carbamothioylamino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 57328717
• Molecular Formula: C45H50Cl2N8O6S
• Molecular Weight: 901.92 g/mol
• Exact Mass: 900.30
• IUPAC Name: (2S)-N-[2-[[(2S)-1-[(2S)-2-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(4-methoxyphenyl)carbamothioylamino]acetyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(NC(=S)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)cc1
• InChI: InChI=1S/C45H50Cl2N8O6S/c1-61-33-19-17-32(18-20-33)50-45(62)49-29-40(57)51-35(26-30-10-4-2-5-11-30)42(58)48-28-39(56)52-36(27-31-12-6-3-7-13-31)43(59)55-21-9-16-38(55)44(60)54-24-22-53(23-25-54)37-15-8-14-34(46)41(37)47/h2-8,10-15,17-20,35-36,38H,9,16,21-29H2,1H3,(H,48,58)(H,51,57)(H,52,56)(H2,49,50,62)/t35-,36-,38-/m0/s1
• InChIKey: WYUQVSCYYSOFRP-LYDQXETESA-N
• XLogP: 4.20
• TPSA: 164.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	901.92
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2S)-1-[(2S)-2-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(4-methoxyphenyl)carbamothioylamino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[2-[[(2S)-1-[(2S)-2-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(4-methoxyphenyl)carbamothioylamino]acetyl]amino]-3-phenylpropanamide (CID 57328717) is (2S)-N-[2-[[(2S)-1-[(2S)-2-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(4-methoxyphenyl)carbamothioylamino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[2-[[(2S)-1-[(2S)-2-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(4-methoxyphenyl)carbamothioylamino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[2-[[(2S)-1-[(2S)-2-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(4-methoxyphenyl)carbamothioylamino]acetyl]amino]-3-phenylpropanamide is COc1ccc(NC(=S)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)cc1.

What is the InChIKey of (2S)-N-[2-[[(2S)-1-[(2S)-2-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(4-methoxyphenyl)carbamothioylamino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is WYUQVSCYYSOFRP-LYDQXETESA-N. The full InChI is InChI=1S/C45H50Cl2N8O6S/c1-61-33-19-17-32(18-20-33)50-45(62)49-29-40(57)51-35(26-30-10-4-2-5-11-30)42(58)48-28-39(56)52-36(27-31-12-6-3-7-13-31)43(59)55-21-9-16-38(55)44(60)54-24-22-53(23-25-54)37-15-8-14-34(46)41(37)47/h2-8,10-15,17-20,35-36,38H,9,16,21-29H2,1H3,(H,48,58)(H,51,57)(H,52,56)(H2,49,50,62)/t35-,36-,38-/m0/s1.

What are the key properties of (2S)-N-[2-[[(2S)-1-[(2S)-2-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(4-methoxyphenyl)carbamothioylamino]acetyl]amino]-3-phenylpropanamide?

(2S)-N-[2-[[(2S)-1-[(2S)-2-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(4-methoxyphenyl)carbamothioylamino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 901.92 g/mol, XLogP of 4.20, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[(2S)-1-[(2S)-2-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(4-methoxyphenyl)carbamothioylamino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 57328717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).