tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid

C103H141F3N12O20 — CID 159564313

About tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid

tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid (PubChem CID 159564313) has the molecular formula C103H141F3N12O20 and a molecular weight of 1924.32 g/mol. Its IUPAC name is tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid
• PubChem CID: 159564313
• Molecular Formula: C103H141F3N12O20
• Molecular Weight: 1924.32 g/mol
• Exact Mass: 1923.03
• IUPAC Name: tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCCC(CC[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)[C@@H]2C(=O)O)C1.CC(C)(C)OC(=O)N1CCCC(CC[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)[C@@H]2C(=O)OCc2ccccc2)C1.O=C(O)[C@@H]1[C@@H](CCC2CCCN(C(=O)C(F)(F)F)C2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
• InChI: InChI=1S/C40H54N4O7.C33H48N4O7.C30H39F3N4O6/c1-40(2,3)51-39(49)43-23-13-19-31(28-43)21-22-33-35(37(47)50-29-32-17-10-5-11-18-32)44(36(33)46)38(48)42-26-24-41(25-27-42)34(45)20-12-6-9-16-30-14-7-4-8-15-30;1-33(2,3)44-32(43)36-18-10-14-25(23-36)16-17-26-28(30(40)41)37(29(26)39)31(42)35-21-19-34(20-22-35)27(38)15-9-5-8-13-24-11-6-4-7-12-24;31-30(32,33)28(42)36-15-7-11-22(20-36)13-14-23-25(27(40)41)37(26(23)39)29(43)35-18-16-34(17-19-35)24(38)12-6-2-5-10-21-8-3-1-4-9-21/h4-5,7-8,10-11,14-15,17-18,31,33,35H,6,9,12-13,16,19-29H2,1-3H3;4,6-7,11-12,25-26,28H,5,8-10,13-23H2,1-3H3,(H,40,41);1,3-4,8-9,22-23,25H,2,5-7,10-20H2,(H,40,41)/t31?,33-,35+;25?,26-,28+;22?,23-,25+/m111/s1
• InChIKey: MGZYPHJDMCUFHU-GDEFJGDGSA-N
• XLogP: 13.99
• TPSA: 363.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1924.32
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	2
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 tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid?

The IUPAC name of tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid (CID 159564313) is tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid.

What is the SMILES notation for tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid?

The canonical SMILES for tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(CC[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)[C@@H]2C(=O)O)C1.CC(C)(C)OC(=O)N1CCCC(CC[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)[C@@H]2C(=O)OCc2ccccc2)C1.O=C(O)[C@@H]1[C@@H](CCC2CCCN(C(=O)C(F)(F)F)C2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1.

What is the InChIKey of tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid?

The InChIKey is MGZYPHJDMCUFHU-GDEFJGDGSA-N. The full InChI is InChI=1S/C40H54N4O7.C33H48N4O7.C30H39F3N4O6/c1-40(2,3)51-39(49)43-23-13-19-31(28-43)21-22-33-35(37(47)50-29-32-17-10-5-11-18-32)44(36(33)46)38(48)42-26-24-41(25-27-42)34(45)20-12-6-9-16-30-14-7-4-8-15-30;1-33(2,3)44-32(43)36-18-10-14-25(23-36)16-17-26-28(30(40)41)37(29(26)39)31(42)35-21-19-34(20-22-35)27(38)15-9-5-8-13-24-11-6-4-7-12-24;31-30(32,33)28(42)36-15-7-11-22(20-36)13-14-23-25(27(40)41)37(26(23)39)29(43)35-18-16-34(17-19-35)24(38)12-6-2-5-10-21-8-3-1-4-9-21/h4-5,7-8,10-11,14-15,17-18,31,33,35H,6,9,12-13,16,19-29H2,1-3H3;4,6-7,11-12,25-26,28H,5,8-10,13-23H2,1-3H3,(H,40,41);1,3-4,8-9,22-23,25H,2,5-7,10-20H2,(H,40,41)/t31?,33-,35+;25?,26-,28+;22?,23-,25+/m111/s1.

What are the key properties of tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid?

tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid has a molecular weight of 1924.32 g/mol, XLogP of 13.99, 32 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 159564313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).