[3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate

C134H180ClN17O18S5 — CID 160738728

About [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate

[3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 160738728) has the molecular formula C134H180ClN17O18S5 and a molecular weight of 2512.80 g/mol. Its IUPAC name is [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate
• PubChem CID: 160738728
• Molecular Formula: C134H180ClN17O18S5
• Molecular Weight: 2512.80 g/mol
• Exact Mass: 2510.20
• IUPAC Name: [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate
• SMILES: CS(=O)(=O)CCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2ccc(CN)c3ccccc23)C[C@H]1C(=O)CCc1cccs1.CS(=O)(=O)CCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2cccc(CN)c2Cl)C[C@H]1C(=O)CCc1cccs1.CS(=O)(=O)NCCCC[C@@H](CC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2cccc3c2CCNC3)C[C@H]1C(=O)NCc1ccc[nH]1
• InChI: InChI=1S/C47H61N5O6S2.C44H61N7O6S.C43H58ClN5O6S2/c1-60(56,57)30-9-3-6-16-41(49-37-21-23-47(24-22-37)25-26-50(34-47)32-35-11-4-2-5-12-35)45(54)52-28-27-51(33-42(52)43(53)19-18-38-13-10-29-59-38)46(55)58-44-20-17-36(31-48)39-14-7-8-15-40(39)44;1-58(55,56)48-22-6-5-11-35(27-33-15-18-44(19-16-33)20-24-49(32-44)30-34-9-3-2-4-10-34)42(53)51-26-25-50(31-39(51)41(52)47-29-37-13-8-21-46-37)43(54)57-40-14-7-12-36-28-45-23-17-38(36)40;1-57(53,54)27-7-3-6-14-36(46-34-18-20-43(21-19-34)22-23-47(31-43)29-32-10-4-2-5-11-32)41(51)49-25-24-48(30-37(49)38(50)17-16-35-13-9-26-56-35)42(52)55-39-15-8-12-33(28-45)40(39)44/h2,4-5,7-8,10-15,17,20,29,37,41-42,49H,3,6,9,16,18-19,21-28,30-34,48H2,1H3;2-4,7-10,12-14,21,33,35,39,45-46,48H,5-6,11,15-20,22-32H2,1H3,(H,47,52);2,4-5,8-13,15,26,34,36-37,46H,3,6-7,14,16-25,27-31,45H2,1H3/t37?,41-,42+,47?;33?,35-,39-,44?;34?,36-,37+,43?/m101/s1
• InChIKey: RVHDAFSPKDDTJY-RSKWKKLUSA-N
• XLogP: 18.24
• TPSA: 440.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 49
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2512.80
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The IUPAC name of [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate (CID 160738728) is [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate.

What is the SMILES notation for [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The canonical SMILES for [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate is CS(=O)(=O)CCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2ccc(CN)c3ccccc23)C[C@H]1C(=O)CCc1cccs1.CS(=O)(=O)CCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2cccc(CN)c2Cl)C[C@H]1C(=O)CCc1cccs1.CS(=O)(=O)NCCCC[C@@H](CC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2cccc3c2CCNC3)C[C@H]1C(=O)NCc1ccc[nH]1.

What is the InChIKey of [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The InChIKey is RVHDAFSPKDDTJY-RSKWKKLUSA-N. The full InChI is InChI=1S/C47H61N5O6S2.C44H61N7O6S.C43H58ClN5O6S2/c1-60(56,57)30-9-3-6-16-41(49-37-21-23-47(24-22-37)25-26-50(34-47)32-35-11-4-2-5-12-35)45(54)52-28-27-51(33-42(52)43(53)19-18-38-13-10-29-59-38)46(55)58-44-20-17-36(31-48)39-14-7-8-15-40(39)44;1-58(55,56)48-22-6-5-11-35(27-33-15-18-44(19-16-33)20-24-49(32-44)30-34-9-3-2-4-10-34)42(53)51-26-25-50(31-39(51)41(52)47-29-37-13-8-21-46-37)43(54)57-40-14-7-12-36-28-45-23-17-38(36)40;1-57(53,54)27-7-3-6-14-36(46-34-18-20-43(21-19-34)22-23-47(31-43)29-32-10-4-2-5-11-32)41(51)49-25-24-48(30-37(49)38(50)17-16-35-13-9-26-56-35)42(52)55-39-15-8-12-33(28-45)40(39)44/h2,4-5,7-8,10-15,17,20,29,37,41-42,49H,3,6,9,16,18-19,21-28,30-34,48H2,1H3;2-4,7-10,12-14,21,33,35,39,45-46,48H,5-6,11,15-20,22-32H2,1H3,(H,47,52);2,4-5,8-13,15,26,34,36-37,46H,3,6-7,14,16-25,27-31,45H2,1H3/t37?,41-,42+,47?;33?,35-,39-,44?;34?,36-,37+,43?/m101/s1.

What are the key properties of [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

[3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 2512.80 g/mol, XLogP of 18.24, 49 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate;1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)methyl]-6-(methanesulfonamido)hexanoyl]-3-(1H-pyrrol-2-ylmethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 160738728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).