(3S)-3-amino-4-[[(2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid;2-[[(2S,5R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-5-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]acetic acid;(2S)-2-[[(2S,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methylcarbamothioylamino]butanedioic acid;methyl (2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-2-(methylsulfonyloxymethyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

C92H123Cl8N15O26S2 — CID 159529515

About (3S)-3-amino-4-[[(2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid;2-[[(2S,5R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-5-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]acetic acid;(2S)-2-[[(2S,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methylcarbamothioylamino]butanedioic acid;methyl (2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-2-(methylsulfonyloxymethyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

(3S)-3-amino-4-[[(2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid;2-[[(2S,5R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-5-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]acetic acid;(2S)-2-[[(2S,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methylcarbamothioylamino]butanedioic acid;methyl (2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-2-(methylsulfonyloxymethyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate (PubChem CID 159529515) has the molecular formula C92H123Cl8N15O26S2 and a molecular weight of 2202.83 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid;2-[[(2S,5R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-5-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]acetic acid;(2S)-2-[[(2S,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methylcarbamothioylamino]butanedioic acid;methyl (2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-2-(methylsulfonyloxymethyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid;2-[[(2S,5R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-5-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]acetic acid;(2S)-2-[[(2S,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methylcarbamothioylamino]butanedioic acid;methyl (2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-2-(methylsulfonyloxymethyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
• PubChem CID: 159529515
• Molecular Formula: C92H123Cl8N15O26S2
• Molecular Weight: 2202.83 g/mol
• Exact Mass: 2197.57
• IUPAC Name: (3S)-3-amino-4-[[(2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid;2-[[(2S,5R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-5-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]acetic acid;(2S)-2-[[(2S,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methylcarbamothioylamino]butanedioic acid;methyl (2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-2-(methylsulfonyloxymethyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)[C@@H]1CNC(=S)N[C@@H](CC(=O)O)C(=O)O.COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)[C@@H]1COC(=O)[C@@H](N)CC(=O)O.COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)[C@@H]1COS(C)(=O)=O.COC(=O)N1C[C@@H](CN2CCCC2)N(C(=O)Cc2ccc(Cl)c(Cl)c2)C[C@H]1COCC(=O)O
• InChI: InChI=1S/C25H33Cl2N5O7S.C24H32Cl2N4O7.C22H29Cl2N3O6.C21H29Cl2N3O6S/c1-39-25(38)32-9-8-31(21(33)11-15-4-5-16(26)17(27)10-15)20(14-30-6-2-3-7-30)19(32)13-28-24(40)29-18(23(36)37)12-22(34)35;1-36-24(35)30-9-8-29(21(31)11-15-4-5-16(25)17(26)10-15)19(13-28-6-2-3-7-28)20(30)14-37-23(34)18(27)12-22(32)33;1-32-22(31)27-11-16(10-25-6-2-3-7-25)26(12-17(27)13-33-14-21(29)30)20(28)9-15-4-5-18(23)19(24)8-15;1-31-21(28)26-10-9-25(20(27)12-15-5-6-16(22)17(23)11-15)18(13-24-7-3-4-8-24)19(26)14-32-33(2,29)30/h4-5,10,18-20H,2-3,6-9,11-14H2,1H3,(H,34,35)(H,36,37)(H2,28,29,40);4-5,10,18-20H,2-3,6-9,11-14,27H2,1H3,(H,32,33);4-5,8,16-17H,2-3,6-7,9-14H2,1H3,(H,29,30);5-6,11,18-19H,3-4,7-10,12-14H2,1-2H3/t18-,19-,20+;18-,19+,20-;16-,17+;18-,19+/m0011/s1
• InChIKey: MCUULCSJOLQTFS-TUSJCGEUSA-N
• XLogP: 7.93
• TPSA: 490.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2202.83
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid;2-[[(2S,5R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-5-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]acetic acid;(2S)-2-[[(2S,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methylcarbamothioylamino]butanedioic acid;methyl (2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-2-(methylsulfonyloxymethyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?

The IUPAC name of (3S)-3-amino-4-[[(2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid;2-[[(2S,5R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-5-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]acetic acid;(2S)-2-[[(2S,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methylcarbamothioylamino]butanedioic acid;methyl (2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-2-(methylsulfonyloxymethyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate (CID 159529515) is (3S)-3-amino-4-[[(2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid;2-[[(2S,5R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-5-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]acetic acid;(2S)-2-[[(2S,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methylcarbamothioylamino]butanedioic acid;methyl (2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-2-(methylsulfonyloxymethyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate.

What is the SMILES notation for (3S)-3-amino-4-[[(2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid;2-[[(2S,5R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-5-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]acetic acid;(2S)-2-[[(2S,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methylcarbamothioylamino]butanedioic acid;methyl (2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-2-(methylsulfonyloxymethyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?

The canonical SMILES for (3S)-3-amino-4-[[(2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid;2-[[(2S,5R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-5-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]acetic acid;(2S)-2-[[(2S,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methylcarbamothioylamino]butanedioic acid;methyl (2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-2-(methylsulfonyloxymethyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)[C@@H]1CNC(=S)N[C@@H](CC(=O)O)C(=O)O.COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)[C@@H]1COC(=O)[C@@H](N)CC(=O)O.COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)[C@@H]1COS(C)(=O)=O.COC(=O)N1C[C@@H](CN2CCCC2)N(C(=O)Cc2ccc(Cl)c(Cl)c2)C[C@H]1COCC(=O)O.

What is the InChIKey of (3S)-3-amino-4-[[(2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid;2-[[(2S,5R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-5-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]acetic acid;(2S)-2-[[(2S,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methylcarbamothioylamino]butanedioic acid;methyl (2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-2-(methylsulfonyloxymethyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?

The InChIKey is MCUULCSJOLQTFS-TUSJCGEUSA-N. The full InChI is InChI=1S/C25H33Cl2N5O7S.C24H32Cl2N4O7.C22H29Cl2N3O6.C21H29Cl2N3O6S/c1-39-25(38)32-9-8-31(21(33)11-15-4-5-16(26)17(27)10-15)20(14-30-6-2-3-7-30)19(32)13-28-24(40)29-18(23(36)37)12-22(34)35;1-36-24(35)30-9-8-29(21(31)11-15-4-5-16(25)17(26)10-15)19(13-28-6-2-3-7-28)20(30)14-37-23(34)18(27)12-22(32)33;1-32-22(31)27-11-16(10-25-6-2-3-7-25)26(12-17(27)13-33-14-21(29)30)20(28)9-15-4-5-18(23)19(24)8-15;1-31-21(28)26-10-9-25(20(27)12-15-5-6-16(22)17(23)11-15)18(13-24-7-3-4-8-24)19(26)14-32-33(2,29)30/h4-5,10,18-20H,2-3,6-9,11-14H2,1H3,(H,34,35)(H,36,37)(H2,28,29,40);4-5,10,18-20H,2-3,6-9,11-14,27H2,1H3,(H,32,33);4-5,8,16-17H,2-3,6-7,9-14H2,1H3,(H,29,30);5-6,11,18-19H,3-4,7-10,12-14H2,1-2H3/t18-,19-,20+;18-,19+,20-;16-,17+;18-,19+/m0011/s1.

What are the key properties of (3S)-3-amino-4-[[(2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid;2-[[(2S,5R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-5-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]acetic acid;(2S)-2-[[(2S,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methylcarbamothioylamino]butanedioic acid;methyl (2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-2-(methylsulfonyloxymethyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?

(3S)-3-amino-4-[[(2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid;2-[[(2S,5R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-5-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]acetic acid;(2S)-2-[[(2S,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methylcarbamothioylamino]butanedioic acid;methyl (2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-2-(methylsulfonyloxymethyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate has a molecular weight of 2202.83 g/mol, XLogP of 7.93, 34 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid;2-[[(2S,5R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-5-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]acetic acid;(2S)-2-[[(2S,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methylcarbamothioylamino]butanedioic acid;methyl (2R,3R)-4-[2-(3,4-dichlorophenyl)acetyl]-2-(methylsulfonyloxymethyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 159529515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).