(2R)-5-[[(2R,5R)-6-[[(2R,13R)-13-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-18-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-hydroxy-3,7,15,18-tetraoxooctadecan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C95H132N18O25 — CID 165092867

About (2R)-5-[[(2R,5R)-6-[[(2R,13R)-13-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-18-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-hydroxy-3,7,15,18-tetraoxooctadecan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

(2R)-5-[[(2R,5R)-6-[[(2R,13R)-13-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-18-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-hydroxy-3,7,15,18-tetraoxooctadecan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 165092867) has the molecular formula C95H132N18O25 and a molecular weight of 1926.20 g/mol. Its IUPAC name is (2R)-5-[[(2R,5R)-6-[[(2R,13R)-13-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-18-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-hydroxy-3,7,15,18-tetraoxooctadecan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[[(2R,5R)-6-[[(2R,13R)-13-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-18-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-hydroxy-3,7,15,18-tetraoxooctadecan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• PubChem CID: 165092867
• Molecular Formula: C95H132N18O25
• Molecular Weight: 1926.20 g/mol
• Exact Mass: 1924.96
• IUPAC Name: (2R)-5-[[(2R,5R)-6-[[(2R,13R)-13-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-18-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-hydroxy-3,7,15,18-tetraoxooctadecan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCC(=O)C[C@@H](CCCCCC(=O)CCCC(=O)[C@@H](CO)NC(=O)[C@@H](CO)CC(=O)[C@@H](CO)NC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1
• InChI: InChI=1S/C95H132N18O25/c1-7-96-92(134)89-102-100-87(71-47-69(59(3)4)77(120)49-79(71)122)112(89)65-21-17-61(18-22-65)51-104-35-41-110(42-36-104)83(126)28-25-68(118)45-63(94(136)111-43-37-105(38-44-111)52-62-19-23-66(24-20-62)113-88(101-103-90(113)93(135)97-8-2)72-48-70(60(5)6)78(121)50-80(72)123)13-10-9-11-14-67(117)15-12-16-76(119)73(57-115)99-91(133)64(56-114)46-81(124)74(58-116)98-82(125)27-26-75(95(137)138)109-39-33-107(54-85(129)130)31-29-106(53-84(127)128)30-32-108(34-40-109)55-86(131)132/h17-24,47-50,59-60,63-64,73-75,114-116,120-123H,7-16,25-46,51-58H2,1-6H3,(H,96,134)(H,97,135)(H,98,125)(H,99,133)(H,127,128)(H,129,130)(H,131,132)(H,137,138)/t63-,64-,73-,74-,75-/m1/s1
• InChIKey: QVPYDZRYJWVEIV-OELLNGHSSA-N
• XLogP: 2.58
• TPSA: 596.97 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 51
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1926.20
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[(2R,5R)-6-[[(2R,13R)-13-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-18-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-hydroxy-3,7,15,18-tetraoxooctadecan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The IUPAC name of (2R)-5-[[(2R,5R)-6-[[(2R,13R)-13-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-18-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-hydroxy-3,7,15,18-tetraoxooctadecan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 165092867) is (2R)-5-[[(2R,5R)-6-[[(2R,13R)-13-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-18-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-hydroxy-3,7,15,18-tetraoxooctadecan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

What is the SMILES notation for (2R)-5-[[(2R,5R)-6-[[(2R,13R)-13-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-18-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-hydroxy-3,7,15,18-tetraoxooctadecan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The canonical SMILES for (2R)-5-[[(2R,5R)-6-[[(2R,13R)-13-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-18-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-hydroxy-3,7,15,18-tetraoxooctadecan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCC(=O)C[C@@H](CCCCCC(=O)CCCC(=O)[C@@H](CO)NC(=O)[C@@H](CO)CC(=O)[C@@H](CO)NC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1.

What is the InChIKey of (2R)-5-[[(2R,5R)-6-[[(2R,13R)-13-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-18-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-hydroxy-3,7,15,18-tetraoxooctadecan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The InChIKey is QVPYDZRYJWVEIV-OELLNGHSSA-N. The full InChI is InChI=1S/C95H132N18O25/c1-7-96-92(134)89-102-100-87(71-47-69(59(3)4)77(120)49-79(71)122)112(89)65-21-17-61(18-22-65)51-104-35-41-110(42-36-104)83(126)28-25-68(118)45-63(94(136)111-43-37-105(38-44-111)52-62-19-23-66(24-20-62)113-88(101-103-90(113)93(135)97-8-2)72-48-70(60(5)6)78(121)50-80(72)123)13-10-9-11-14-67(117)15-12-16-76(119)73(57-115)99-91(133)64(56-114)46-81(124)74(58-116)98-82(125)27-26-75(95(137)138)109-39-33-107(54-85(129)130)31-29-106(53-84(127)128)30-32-108(34-40-109)55-86(131)132/h17-24,47-50,59-60,63-64,73-75,114-116,120-123H,7-16,25-46,51-58H2,1-6H3,(H,96,134)(H,97,135)(H,98,125)(H,99,133)(H,127,128)(H,129,130)(H,131,132)(H,137,138)/t63-,64-,73-,74-,75-/m1/s1.

What are the key properties of (2R)-5-[[(2R,5R)-6-[[(2R,13R)-13-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-18-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-hydroxy-3,7,15,18-tetraoxooctadecan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

(2R)-5-[[(2R,5R)-6-[[(2R,13R)-13-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-18-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-hydroxy-3,7,15,18-tetraoxooctadecan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 1926.20 g/mol, XLogP of 2.58, 51 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[(2R,5R)-6-[[(2R,13R)-13-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-18-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-hydroxy-3,7,15,18-tetraoxooctadecan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 165092867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).