(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid

C100H151IN16O28 — CID 164792802

About (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid

(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid (PubChem CID 164792802) has the molecular formula C100H151IN16O28 and a molecular weight of 2152.30 g/mol. Its IUPAC name is (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 164792802
• Molecular Formula: C100H151IN16O28
• Molecular Weight: 2152.30 g/mol
• Exact Mass: 2150.99
• IUPAC Name: (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(C(=O)CCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CC[C@H](C(=O)OC(C)(C)C)N3CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC3)NC(=O)CCCc3ccc(I)cc3)CC2)cc1
• InChI: InChI=1S/C100H151IN16O28/c1-16-102-95(137)90-111-110-89(71-58-70(64(2)3)77(118)59-78(71)119)117(90)67-27-29-68(30-28-67)141-69-40-45-116(46-41-69)82(123)39-43-104-92(134)73(31-36-83(124)125)108-94(136)75(33-38-85(128)129)109-93(135)74(32-37-84(126)127)107-81(122)63-140-57-56-139-55-44-105-91(133)72(106-80(121)22-19-20-65-23-25-66(101)26-24-65)21-17-18-42-103-79(120)35-34-76(96(138)145-100(13,14)15)115-53-51-113(61-87(131)143-98(7,8)9)49-47-112(60-86(130)142-97(4,5)6)48-50-114(52-54-115)62-88(132)144-99(10,11)12/h23-30,58-59,64,69,72-76,118-119H,16-22,31-57,60-63H2,1-15H3,(H,102,137)(H,103,120)(H,104,134)(H,105,133)(H,106,121)(H,107,122)(H,108,136)(H,109,135)(H,124,125)(H,126,127)(H,128,129)/t72-,73+,74+,75+,76+/m0/s1
• InChIKey: HPHXJEMUYYJURB-OXESZTCLSA-N
• XLogP: 5.43
• TPSA: 582.03 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 55
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.30
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid (CID 164792802) is (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(C(=O)CCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CC[C@H](C(=O)OC(C)(C)C)N3CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC3)NC(=O)CCCc3ccc(I)cc3)CC2)cc1.

What is the InChIKey of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is HPHXJEMUYYJURB-OXESZTCLSA-N. The full InChI is InChI=1S/C100H151IN16O28/c1-16-102-95(137)90-111-110-89(71-58-70(64(2)3)77(118)59-78(71)119)117(90)67-27-29-68(30-28-67)141-69-40-45-116(46-41-69)82(123)39-43-104-92(134)73(31-36-83(124)125)108-94(136)75(33-38-85(128)129)109-93(135)74(32-37-84(126)127)107-81(122)63-140-57-56-139-55-44-105-91(133)72(106-80(121)22-19-20-65-23-25-66(101)26-24-65)21-17-18-42-103-79(120)35-34-76(96(138)145-100(13,14)15)115-53-51-113(61-87(131)143-98(7,8)9)49-47-112(60-86(130)142-97(4,5)6)48-50-114(52-54-115)62-88(132)144-99(10,11)12/h23-30,58-59,64,69,72-76,118-119H,16-22,31-57,60-63H2,1-15H3,(H,102,137)(H,103,120)(H,104,134)(H,105,133)(H,106,121)(H,107,122)(H,108,136)(H,109,135)(H,124,125)(H,126,127)(H,128,129)/t72-,73+,74+,75+,76+/m0/s1.

What are the key properties of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?

(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 2152.30 g/mol, XLogP of 5.43, 55 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 164792802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).