(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetic acid;methane

C107H144N18O15S2 — CID 158855758

About (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetic acid;methane

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetic acid;methane (PubChem CID 158855758) has the molecular formula C107H144N18O15S2 and a molecular weight of 1986.57 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetic acid;methane.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetic acid;methane
• PubChem CID: 158855758
• Molecular Formula: C107H144N18O15S2
• Molecular Weight: 1986.57 g/mol
• Exact Mass: 1985.05
• IUPAC Name: (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetic acid;methane
• SMILES: C.Cc1cccc(C(=O)Nc2nc3cc(CN4CCN(CCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)ccc3n2C2CCC(CO)CC2)c1.Cc1cccc(C(=O)Nc2nc3cc(CN4CCN(CCOCC(=O)O)CC4)ccc3n2C2CCC(CO)CC2)c1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1
• InChI: InChI=1S/C53H69N9O7S.C31H41N5O5.C22H30N4O3S.CH4/c1-34-7-6-8-40(25-34)49(66)58-52-56-43-26-38(13-18-44(43)62(52)41-16-11-37(31-63)12-17-41)29-60-21-19-59(20-22-60)23-24-69-32-46(65)57-48(53(3,4)5)51(68)61-30-42(64)27-45(61)50(67)54-28-36-9-14-39(15-10-36)47-35(2)55-33-70-47;1-22-3-2-4-25(17-22)30(40)33-31-32-27-18-24(7-10-28(27)36(31)26-8-5-23(20-37)6-9-26)19-35-13-11-34(12-14-35)15-16-41-21-29(38)39;1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;/h6-10,13-15,18,25-26,33,37,41-42,45,48,63-64H,11-12,16-17,19-24,27-32H2,1-5H3,(H,54,67)(H,57,65)(H,56,58,66);2-4,7,10,17-18,23,26,37H,5-6,8-9,11-16,19-21H2,1H3,(H,38,39)(H,32,33,40);5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);1H4/t37?,41?,42-,45+,48-;;16-,17+,19-;/m1.1./s1
• InChIKey: JAAKCEREBSLBFZ-BRXAFOLYSA-N
• XLogP: 11.94
• TPSA: 423.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1986.57
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetic acid;methane?

The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetic acid;methane (CID 158855758) is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetic acid;methane.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetic acid;methane?

The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetic acid;methane is C.Cc1cccc(C(=O)Nc2nc3cc(CN4CCN(CCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)ccc3n2C2CCC(CO)CC2)c1.Cc1cccc(C(=O)Nc2nc3cc(CN4CCN(CCOCC(=O)O)CC4)ccc3n2C2CCC(CO)CC2)c1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetic acid;methane?

The InChIKey is JAAKCEREBSLBFZ-BRXAFOLYSA-N. The full InChI is InChI=1S/C53H69N9O7S.C31H41N5O5.C22H30N4O3S.CH4/c1-34-7-6-8-40(25-34)49(66)58-52-56-43-26-38(13-18-44(43)62(52)41-16-11-37(31-63)12-17-41)29-60-21-19-59(20-22-60)23-24-69-32-46(65)57-48(53(3,4)5)51(68)61-30-42(64)27-45(61)50(67)54-28-36-9-14-39(15-10-36)47-35(2)55-33-70-47;1-22-3-2-4-25(17-22)30(40)33-31-32-27-18-24(7-10-28(27)36(31)26-8-5-23(20-37)6-9-26)19-35-13-11-34(12-14-35)15-16-41-21-29(38)39;1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;/h6-10,13-15,18,25-26,33,37,41-42,45,48,63-64H,11-12,16-17,19-24,27-32H2,1-5H3,(H,54,67)(H,57,65)(H,56,58,66);2-4,7,10,17-18,23,26,37H,5-6,8-9,11-16,19-21H2,1H3,(H,38,39)(H,32,33,40);5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);1H4/t37?,41?,42-,45+,48-;;16-,17+,19-;/m1.1./s1.

What are the key properties of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetic acid;methane?

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetic acid;methane has a molecular weight of 1986.57 g/mol, XLogP of 11.94, 33 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]acetic acid;methane is sourced from PubChem (CID 158855758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).