2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate

C76H102F6N18O13 — CID 167672139

About 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate

2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate (PubChem CID 167672139) has the molecular formula C76H102F6N18O13 and a molecular weight of 1589.75 g/mol. Its IUPAC name is 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
• PubChem CID: 167672139
• Molecular Formula: C76H102F6N18O13
• Molecular Weight: 1589.75 g/mol
• Exact Mass: 1588.78
• IUPAC Name: 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
• SMILES: CCCN(CCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(=O)NCCNC(=O)C(F)(F)F)CC4)nc3)cc2N=C(N)C1.CCCN(CCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(C(=O)O)cc2N=C(N)C1.Nc1ccc(N2CCC(C(=O)NCCNC(=O)C(F)(F)F)CC2)nc1
• InChI: InChI=1S/C38H50F3N9O6.C23H32N4O5.C15H20F3N5O2/c1-5-16-50(17-6-13-45-36(55)56-37(2,3)4)34(53)27-20-25-7-8-26(21-29(25)48-30(42)22-27)33(52)47-28-9-10-31(46-23-28)49-18-11-24(12-19-49)32(51)43-14-15-44-35(54)38(39,40)41;1-5-10-27(11-6-9-25-22(31)32-23(2,3)4)20(28)17-12-15-7-8-16(21(29)30)13-18(15)26-19(24)14-17;16-15(17,18)14(25)21-6-5-20-13(24)10-3-7-23(8-4-10)12-2-1-11(19)9-22-12/h7-10,20-21,23-24H,5-6,11-19,22H2,1-4H3,(H2,42,48)(H,43,51)(H,44,54)(H,45,55)(H,47,52);7-8,12-13H,5-6,9-11,14H2,1-4H3,(H2,24,26)(H,25,31)(H,29,30);1-2,9-10H,3-8,19H2,(H,20,24)(H,21,25)
• InChIKey: UGUXWANUXZLUAK-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 435.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1589.75
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

The IUPAC name of 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate (CID 167672139) is 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate.

What is the SMILES notation for 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

The canonical SMILES for 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate is CCCN(CCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(=O)NCCNC(=O)C(F)(F)F)CC4)nc3)cc2N=C(N)C1.CCCN(CCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(C(=O)O)cc2N=C(N)C1.Nc1ccc(N2CCC(C(=O)NCCNC(=O)C(F)(F)F)CC2)nc1.

What is the InChIKey of 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

The InChIKey is UGUXWANUXZLUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F3N9O6.C23H32N4O5.C15H20F3N5O2/c1-5-16-50(17-6-13-45-36(55)56-37(2,3)4)34(53)27-20-25-7-8-26(21-29(25)48-30(42)22-27)33(52)47-28-9-10-31(46-23-28)49-18-11-24(12-19-49)32(51)43-14-15-44-35(54)38(39,40)41;1-5-10-27(11-6-9-25-22(31)32-23(2,3)4)20(28)17-12-15-7-8-16(21(29)30)13-18(15)26-19(24)14-17;16-15(17,18)14(25)21-6-5-20-13(24)10-3-7-23(8-4-10)12-2-1-11(19)9-22-12/h7-10,20-21,23-24H,5-6,11-19,22H2,1-4H3,(H2,42,48)(H,43,51)(H,44,54)(H,45,55)(H,47,52);7-8,12-13H,5-6,9-11,14H2,1-4H3,(H2,24,26)(H,25,31)(H,29,30);1-2,9-10H,3-8,19H2,(H,20,24)(H,21,25).

What are the key properties of 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate has a molecular weight of 1589.75 g/mol, XLogP of 8.26, 27 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate is sourced from PubChem (CID 167672139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).