tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid

C80H114N6O18 — CID 160626966

About tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid

tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 160626966) has the molecular formula C80H114N6O18 and a molecular weight of 1447.82 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid
• PubChem CID: 160626966
• Molecular Formula: C80H114N6O18
• Molecular Weight: 1447.82 g/mol
• Exact Mass: 1446.82
• IUPAC Name: tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid
• SMILES: CCOC(=O)c1cccc(CC(=O)N(CC[C@H]2CC[C@@H](N(C(=O)c3ccc(OC)c(OCCCOC)c3)C(C)C)CN2C(=O)OC(C)(C)C)C2CC2)c1.COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCN(C(=O)Cc3cccc(C(=O)O)c3)C3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC
• InChI: InChI=1S/C41H59N3O9.C39H55N3O9/c1-9-51-39(47)31-13-10-12-29(24-31)25-37(45)42(32-15-16-32)21-20-33-17-18-34(27-43(33)40(48)53-41(4,5)6)44(28(2)3)38(46)30-14-19-35(50-8)36(26-30)52-23-11-22-49-7;1-26(2)42(36(44)28-12-17-33(49-7)34(24-28)50-21-9-20-48-6)32-16-15-31(41(25-32)38(47)51-39(3,4)5)18-19-40(30-13-14-30)35(43)23-27-10-8-11-29(22-27)37(45)46/h10,12-14,19,24,26,28,32-34H,9,11,15-18,20-23,25,27H2,1-8H3;8,10-12,17,22,24,26,30-32H,9,13-16,18-21,23,25H2,1-7H3,(H,45,46)/t33-,34-;31-,32-/m11/s1
• InChIKey: RHKVKVWCNKYZIU-HLRIXPHJSA-N
• XLogP: 12.58
• TPSA: 259.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.82
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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 (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid?

The IUPAC name of tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid (CID 160626966) is tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid.

What is the SMILES notation for tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid?

The canonical SMILES for tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid is CCOC(=O)c1cccc(CC(=O)N(CC[C@H]2CC[C@@H](N(C(=O)c3ccc(OC)c(OCCCOC)c3)C(C)C)CN2C(=O)OC(C)(C)C)C2CC2)c1.COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCN(C(=O)Cc3cccc(C(=O)O)c3)C3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC.

What is the InChIKey of tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid?

The InChIKey is RHKVKVWCNKYZIU-HLRIXPHJSA-N. The full InChI is InChI=1S/C41H59N3O9.C39H55N3O9/c1-9-51-39(47)31-13-10-12-29(24-31)25-37(45)42(32-15-16-32)21-20-33-17-18-34(27-43(33)40(48)53-41(4,5)6)44(28(2)3)38(46)30-14-19-35(50-8)36(26-30)52-23-11-22-49-7;1-26(2)42(36(44)28-12-17-33(49-7)34(24-28)50-21-9-20-48-6)32-16-15-31(41(25-32)38(47)51-39(3,4)5)18-19-40(30-13-14-30)35(43)23-27-10-8-11-29(22-27)37(45)46/h10,12-14,19,24,26,28,32-34H,9,11,15-18,20-23,25,27H2,1-8H3;8,10-12,17,22,24,26,30-32H,9,13-16,18-21,23,25H2,1-7H3,(H,45,46)/t33-,34-;31-,32-/m11/s1.

What are the key properties of tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid?

tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 1447.82 g/mol, XLogP of 12.58, 33 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 160626966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).