4-[4-[[4-[(4R)-4-amino-5-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane

C108H138N22O19 — CID 159450333

About 4-[4-[[4-[(4R)-4-amino-5-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane

4-[4-[[4-[(4R)-4-amino-5-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane (PubChem CID 159450333) has the molecular formula C108H138N22O19 and a molecular weight of 2050.44 g/mol. Its IUPAC name is 4-[4-[[4-[(4R)-4-amino-5-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane.

Molecular Properties

• Compound Name: 4-[4-[[4-[(4R)-4-amino-5-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane
• PubChem CID: 159450333
• Molecular Formula: C108H138N22O19
• Molecular Weight: 2050.44 g/mol
• Exact Mass: 2049.06
• IUPAC Name: 4-[4-[[4-[(4R)-4-amino-5-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane
• SMILES: C.CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCNC(=O)[C@H](N)CCC(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1.CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCNCC2)cc1.O=C(O)CCNC(=O)[C@@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.[3H]C
• InChI: InChI=1S/C58H74N14O9.C25H32N6O3.C23H24N2O7.2CH4/c1-7-60-57(80)54-65-63-52(43-29-41(35(3)4)46(73)31-48(43)75)71(54)39-13-9-37(10-14-39)33-67-21-25-69(26-22-67)50(77)18-17-45(59)56(79)62-20-19-51(78)70-27-23-68(24-28-70)34-38-11-15-40(16-12-38)72-53(64-66-55(72)58(81)61-8-2)44-30-42(36(5)6)47(74)32-49(44)76;1-4-27-25(34)24-29-28-23(20-13-19(16(2)3)21(32)14-22(20)33)31(24)18-7-5-17(6-8-18)15-30-11-9-26-10-12-30;26-20(27)10-9-19(22(30)24-12-11-21(28)29)25-23(31)32-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18;;/h9-16,29-32,35-36,45,73-76H,7-8,17-28,33-34,59H2,1-6H3,(H,60,80)(H,61,81)(H,62,79);5-8,13-14,16,26,32-33H,4,9-12,15H2,1-3H3,(H,27,34);1-8,18-19H,9-13H2,(H,24,30)(H,25,31)(H,26,27)(H,28,29);2*1H4/t45-;;19-;;/m1.1../s1/i;;;1T
• InChIKey: LTHFYJVRXBDTNP-FXXSZWAWSA-N
• XLogP: 10.60
• TPSA: 560.33 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 38
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2050.44
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[(4R)-4-amino-5-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane?

The IUPAC name of 4-[4-[[4-[(4R)-4-amino-5-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane (CID 159450333) is 4-[4-[[4-[(4R)-4-amino-5-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane.

What is the SMILES notation for 4-[4-[[4-[(4R)-4-amino-5-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane?

The canonical SMILES for 4-[4-[[4-[(4R)-4-amino-5-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane is C.CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCNC(=O)[C@H](N)CCC(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1.CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCNCC2)cc1.O=C(O)CCNC(=O)[C@@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.[3H]C.

What is the InChIKey of 4-[4-[[4-[(4R)-4-amino-5-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane?

The InChIKey is LTHFYJVRXBDTNP-FXXSZWAWSA-N. The full InChI is InChI=1S/C58H74N14O9.C25H32N6O3.C23H24N2O7.2CH4/c1-7-60-57(80)54-65-63-52(43-29-41(35(3)4)46(73)31-48(43)75)71(54)39-13-9-37(10-14-39)33-67-21-25-69(26-22-67)50(77)18-17-45(59)56(79)62-20-19-51(78)70-27-23-68(24-28-70)34-38-11-15-40(16-12-38)72-53(64-66-55(72)58(81)61-8-2)44-30-42(36(5)6)47(74)32-49(44)76;1-4-27-25(34)24-29-28-23(20-13-19(16(2)3)21(32)14-22(20)33)31(24)18-7-5-17(6-8-18)15-30-11-9-26-10-12-30;26-20(27)10-9-19(22(30)24-12-11-21(28)29)25-23(31)32-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18;;/h9-16,29-32,35-36,45,73-76H,7-8,17-28,33-34,59H2,1-6H3,(H,60,80)(H,61,81)(H,62,79);5-8,13-14,16,26,32-33H,4,9-12,15H2,1-3H3,(H,27,34);1-8,18-19H,9-13H2,(H,24,30)(H,25,31)(H,26,27)(H,28,29);2*1H4/t45-;;19-;;/m1.1../s1/i;;;1T;.

What are the key properties of 4-[4-[[4-[(4R)-4-amino-5-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane?

4-[4-[[4-[(4R)-4-amino-5-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane has a molecular weight of 2050.44 g/mol, XLogP of 10.60, 38 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[(4R)-4-amino-5-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane is sourced from PubChem (CID 159450333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).