acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate

C123H158Cl3N13O18 — CID 159631185

About acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate

acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate (PubChem CID 159631185) has the molecular formula C123H158Cl3N13O18 and a molecular weight of 2213.05 g/mol. Its IUPAC name is acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate.

Molecular Properties

• Compound Name: acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
• PubChem CID: 159631185
• Molecular Formula: C123H158Cl3N13O18
• Molecular Weight: 2213.05 g/mol
• Exact Mass: 2210.09
• IUPAC Name: acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
• SMILES: CC#N.CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CN(C)C(=O)OC(C)(C)C)cc3CCC#N)C2)c1.CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CN(C)C(=O)OC(C)(C)C)cc3CCC(N)=O)C2)c1.CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CNC)cc3CCC(N)=O)C2)c1
• InChI: InChI=1S/C42H55ClN4O7.C42H53ClN4O6.C37H47ClN4O5.C2H3N/c1-7-28-12-8-13-31(24-28)37-34(15-9-16-35(37)43)42(52,21-11-22-45-39(50)53-6)32-14-10-23-47(27-32)38(49)33-19-17-29(25-30(33)18-20-36(44)48)26-46(5)40(51)54-41(2,3)4;1-7-29-13-8-14-32(25-29)37-35(17-9-18-36(37)43)42(51,21-12-23-45-39(49)52-6)33-16-11-24-47(28-33)38(48)34-20-19-30(26-31(34)15-10-22-44)27-46(5)40(50)53-41(2,3)4;1-4-25-9-5-10-28(21-25)34-31(12-6-13-32(34)38)37(46,18-8-19-41-36(45)47-3)29-11-7-20-42(24-29)35(44)30-16-14-26(23-40-2)22-27(30)15-17-33(39)43;1-2-3/h8-9,12-13,15-17,19,24-25,32,52H,7,10-11,14,18,20-23,26-27H2,1-6H3,(H2,44,48)(H,45,50);8-9,13-14,17-20,25-26,33,51H,7,10-12,15-16,21,23-24,27-28H2,1-6H3,(H,45,49);5-6,9-10,12-14,16,21-22,29,40,46H,4,7-8,11,15,17-20,23-24H2,1-3H3,(H2,39,43)(H,41,45);1H3/t32-,42?;33-,42?;29-,37?;/m111./s1
• InChIKey: MPDNGTRZPQOPSG-QTYMMMHLSA-N
• XLogP: 21.61
• TPSA: 441.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 41
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2213.05
LogP ≤ 5	21.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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 acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?

The IUPAC name of acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate (CID 159631185) is acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate.

What is the SMILES notation for acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?

The canonical SMILES for acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate is CC#N.CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CN(C)C(=O)OC(C)(C)C)cc3CCC#N)C2)c1.CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CN(C)C(=O)OC(C)(C)C)cc3CCC(N)=O)C2)c1.CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CNC)cc3CCC(N)=O)C2)c1.

What is the InChIKey of acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?

The InChIKey is MPDNGTRZPQOPSG-QTYMMMHLSA-N. The full InChI is InChI=1S/C42H55ClN4O7.C42H53ClN4O6.C37H47ClN4O5.C2H3N/c1-7-28-12-8-13-31(24-28)37-34(15-9-16-35(37)43)42(52,21-11-22-45-39(50)53-6)32-14-10-23-47(27-32)38(49)33-19-17-29(25-30(33)18-20-36(44)48)26-46(5)40(51)54-41(2,3)4;1-7-29-13-8-14-32(25-29)37-35(17-9-18-36(37)43)42(51,21-12-23-45-39(49)52-6)33-16-11-24-47(28-33)38(48)34-20-19-30(26-31(34)15-10-22-44)27-46(5)40(50)53-41(2,3)4;1-4-25-9-5-10-28(21-25)34-31(12-6-13-32(34)38)37(46,18-8-19-41-36(45)47-3)29-11-7-20-42(24-29)35(44)30-16-14-26(23-40-2)22-27(30)15-17-33(39)43;1-2-3/h8-9,12-13,15-17,19,24-25,32,52H,7,10-11,14,18,20-23,26-27H2,1-6H3,(H2,44,48)(H,45,50);8-9,13-14,17-20,25-26,33,51H,7,10-12,15-16,21,23-24,27-28H2,1-6H3,(H,45,49);5-6,9-10,12-14,16,21-22,29,40,46H,4,7-8,11,15,17-20,23-24H2,1-3H3,(H2,39,43)(H,41,45);1H3/t32-,42?;33-,42?;29-,37?;/m111./s1.

What are the key properties of acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?

acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate has a molecular weight of 2213.05 g/mol, XLogP of 21.61, 41 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 159631185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).