(2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide

C120H152Cl3N17O23 — CID 159519278

About (2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide

(2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide (PubChem CID 159519278) has the molecular formula C120H152Cl3N17O23 and a molecular weight of 2306.99 g/mol. Its IUPAC name is (2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
• PubChem CID: 159519278
• Molecular Formula: C120H152Cl3N17O23
• Molecular Weight: 2306.99 g/mol
• Exact Mass: 2304.03
• IUPAC Name: (2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
• SMILES: C[C@H](CC(=O)[C@@H](NC(=O)C(CN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)c1nc2ccccc2o1.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)c1ncco1.Cc1nnc(C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](CN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)o1
• InChI: InChI=1S/C42H50ClN5O8.C40H54ClN7O7.C38H48ClN5O8/c1-24(39(53)42-47-33-9-4-5-10-37(33)56-42)20-35(51)32(8-6-7-19-44)46-40(54)25(2)21-36(52)38(26(3)49)48-41(55)30(23-45)22-34(50)29-13-11-27(12-14-29)28-15-17-31(43)18-16-28;1-24(37(52)40-48-47-26(3)55-40)20-35(50)32(8-4-6-18-42)45-38(53)25(2)21-36(51)33(9-5-7-19-43)46-39(54)30(23-44)22-34(49)29-12-10-27(11-13-29)28-14-16-31(41)17-15-28;1-22(35(49)38-42-16-17-52-38)18-32(47)30(6-4-5-15-40)43-36(50)23(2)19-33(48)34(24(3)45)44-37(51)28(21-41)20-31(46)27-9-7-25(8-10-27)26-11-13-29(39)14-12-26/h4-5,9-18,24-26,30,32,38,49H,6-8,19-23,44-45H2,1-3H3,(H,46,54)(H,48,55);10-17,24-25,30,32-33H,4-9,18-23,42-44H2,1-3H3,(H,45,53)(H,46,54);7-14,16-17,22-24,28,30,34,45H,4-6,15,18-21,40-41H2,1-3H3,(H,43,50)(H,44,51)/t24-,25-,26-,30?,32+,38+;24-,25-,30+,32+,33+;22-,23-,24-,28+,30+,34+/m111/s1
• InChIKey: MBPHZCGSRNDROA-ATRVETABSA-N
• XLogP: 12.69
• TPSA: 693.02 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 69
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2306.99
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide (CID 159519278) is (2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide is C[C@H](CC(=O)[C@@H](NC(=O)C(CN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)c1nc2ccccc2o1.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)c1ncco1.Cc1nnc(C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](CN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)o1.

What is the InChIKey of (2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide?

The InChIKey is MBPHZCGSRNDROA-ATRVETABSA-N. The full InChI is InChI=1S/C42H50ClN5O8.C40H54ClN7O7.C38H48ClN5O8/c1-24(39(53)42-47-33-9-4-5-10-37(33)56-42)20-35(51)32(8-6-7-19-44)46-40(54)25(2)21-36(52)38(26(3)49)48-41(55)30(23-45)22-34(50)29-13-11-27(12-14-29)28-15-17-31(43)18-16-28;1-24(37(52)40-48-47-26(3)55-40)20-35(50)32(8-4-6-18-42)45-38(53)25(2)21-36(51)33(9-5-7-19-43)46-39(54)30(23-44)22-34(49)29-12-10-27(11-13-29)28-14-16-31(41)17-15-28;1-22(35(49)38-42-16-17-52-38)18-32(47)30(6-4-5-15-40)43-36(50)23(2)19-33(48)34(24(3)45)44-37(51)28(21-41)20-31(46)27-9-7-25(8-10-27)26-11-13-29(39)14-12-26/h4-5,9-18,24-26,30,32,38,49H,6-8,19-23,44-45H2,1-3H3,(H,46,54)(H,48,55);10-17,24-25,30,32-33H,4-9,18-23,42-44H2,1-3H3,(H,45,53)(H,46,54);7-14,16-17,22-24,28,30,34,45H,4-6,15,18-21,40-41H2,1-3H3,(H,43,50)(H,44,51)/t24-,25-,26-,30?,32+,38+;24-,25-,30+,32+,33+;22-,23-,24-,28+,30+,34+/m111/s1.

What are the key properties of (2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide?

(2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide has a molecular weight of 2306.99 g/mol, XLogP of 12.69, 69 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide is sourced from PubChem (CID 159519278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).