methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C97H146N8O19 — CID 167710215

About methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 167710215) has the molecular formula C97H146N8O19 and a molecular weight of 1728.27 g/mol. Its IUPAC name is methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 167710215
• Molecular Formula: C97H146N8O19
• Molecular Weight: 1728.27 g/mol
• Exact Mass: 1727.07
• IUPAC Name: methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)[C@H](C)c1ccccc1)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O.COC(=O)C1(C)CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)[C@H](C)c2ccccc2)CC(C)C)CC1.COC(=O)C1(NC(=O)OC(C)(C)C)CCCCC1
• InChI: InChI=1S/C46H68N4O8.C38H55N3O7.C13H23NO4/c1-31(2)28-36(30-39(51)38(29-34-18-12-10-13-19-34)49-40(52)33(4)32(3)35-20-14-11-15-21-35)41(53)48-37(22-16-17-25-47-44(56)58-45(5,6)7)42(54)50-26-23-46(8,24-27-50)43(55)57-9;1-25(2)22-30(35(44)40-31(36(45)46)20-14-15-21-39-37(47)48-38(5,6)7)24-33(42)32(23-28-16-10-8-11-17-28)41-34(43)27(4)26(3)29-18-12-9-13-19-29;1-12(2,3)18-11(16)14-13(10(15)17-4)8-6-5-7-9-13/h10-15,18-21,31-33,36-38H,16-17,22-30H2,1-9H3,(H,47,56)(H,48,53)(H,49,52);8-13,16-19,25-27,30-32H,14-15,20-24H2,1-7H3,(H,39,47)(H,40,44)(H,41,43)(H,45,46);5-9H2,1-4H3,(H,14,16)/t32-,33+,36-,37+,38+;26-,27+,30-,31+,32+;/m00./s1
• InChIKey: ZSFPJICSKWYEBE-SWAPVQNXSA-N
• XLogP: 15.18
• TPSA: 375.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1728.27
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 167710215) is methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)[C@H](C)c1ccccc1)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O.COC(=O)C1(C)CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)[C@H](C)c2ccccc2)CC(C)C)CC1.COC(=O)C1(NC(=O)OC(C)(C)C)CCCCC1.

What is the InChIKey of methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is ZSFPJICSKWYEBE-SWAPVQNXSA-N. The full InChI is InChI=1S/C46H68N4O8.C38H55N3O7.C13H23NO4/c1-31(2)28-36(30-39(51)38(29-34-18-12-10-13-19-34)49-40(52)33(4)32(3)35-20-14-11-15-21-35)41(53)48-37(22-16-17-25-47-44(56)58-45(5,6)7)42(54)50-26-23-46(8,24-27-50)43(55)57-9;1-25(2)22-30(35(44)40-31(36(45)46)20-14-15-21-39-37(47)48-38(5,6)7)24-33(42)32(23-28-16-10-8-11-17-28)41-34(43)27(4)26(3)29-18-12-9-13-19-29;1-12(2,3)18-11(16)14-13(10(15)17-4)8-6-5-7-9-13/h10-15,18-21,31-33,36-38H,16-17,22-30H2,1-9H3,(H,47,56)(H,48,53)(H,49,52);8-13,16-19,25-27,30-32H,14-15,20-24H2,1-7H3,(H,39,47)(H,40,44)(H,41,43)(H,45,46);5-9H2,1-4H3,(H,14,16)/t32-,33+,36-,37+,38+;26-,27+,30-,31+,32+;/m00./s1.

What are the key properties of methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 1728.27 g/mol, XLogP of 15.18, 41 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 167710215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).