3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(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]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid

C102H170IN15O31 — CID 164792665

About 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(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]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid

3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(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]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid (PubChem CID 164792665) has the molecular formula C102H170IN15O31 and a molecular weight of 2229.46 g/mol. Its IUPAC name is 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(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]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(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]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid
• PubChem CID: 164792665
• Molecular Formula: C102H170IN15O31
• Molecular Weight: 2229.46 g/mol
• Exact Mass: 2228.12
• IUPAC Name: 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(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]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid
• SMILES: CC(C)(C)OC(=O)CC[C@@H](NC(=O)CCCc1ccc(I)cc1)C(=O)N[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CC[C@H](C(=O)OC(C)(C)C)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)C(=O)NCCOCCOCC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)NCCC(=O)O
• InChI: InChI=1S/C102H170IN15O31/c1-95(2,3)142-82(127)41-35-70(90(135)105-47-45-81(125)126)113-93(138)73(38-44-85(130)145-98(10,11)12)114-92(137)72(37-43-84(129)144-97(7,8)9)111-80(124)66-141-59-58-140-57-48-106-89(134)69(112-91(136)71(36-42-83(128)143-96(4,5)6)110-76(120)30-27-28-67-31-33-68(103)34-32-67)29-25-26-46-104-77(121)60-108-79(123)62-109-78(122)61-107-75(119)40-39-74(94(139)149-102(22,23)24)118-55-53-116(64-87(132)147-100(16,17)18)51-49-115(63-86(131)146-99(13,14)15)50-52-117(54-56-118)65-88(133)148-101(19,20)21/h31-34,69-74H,25-30,35-66H2,1-24H3,(H,104,121)(H,105,135)(H,106,134)(H,107,119)(H,108,123)(H,109,122)(H,110,120)(H,111,124)(H,112,136)(H,113,138)(H,114,137)(H,125,126)/t69-,70-,71-,72-,73-,74-/m1/s1
• InChIKey: QAJXNQNNSDBZLR-GGLVHCQMSA-N
• XLogP: 3.64
• TPSA: 599.22 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 59
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2229.46
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

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 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(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]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(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]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid (CID 164792665) is 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(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]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(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]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(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]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid is CC(C)(C)OC(=O)CC[C@@H](NC(=O)CCCc1ccc(I)cc1)C(=O)N[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CC[C@H](C(=O)OC(C)(C)C)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)C(=O)NCCOCCOCC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)NCCC(=O)O.

What is the InChIKey of 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(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]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid?

The InChIKey is QAJXNQNNSDBZLR-GGLVHCQMSA-N. The full InChI is InChI=1S/C102H170IN15O31/c1-95(2,3)142-82(127)41-35-70(90(135)105-47-45-81(125)126)113-93(138)73(38-44-85(130)145-98(10,11)12)114-92(137)72(37-43-84(129)144-97(7,8)9)111-80(124)66-141-59-58-140-57-48-106-89(134)69(112-91(136)71(36-42-83(128)143-96(4,5)6)110-76(120)30-27-28-67-31-33-68(103)34-32-67)29-25-26-46-104-77(121)60-108-79(123)62-109-78(122)61-107-75(119)40-39-74(94(139)149-102(22,23)24)118-55-53-116(64-87(132)147-100(16,17)18)51-49-115(63-86(131)146-99(13,14)15)50-52-117(54-56-118)65-88(133)148-101(19,20)21/h31-34,69-74H,25-30,35-66H2,1-24H3,(H,104,121)(H,105,135)(H,106,134)(H,107,119)(H,108,123)(H,109,122)(H,110,120)(H,111,124)(H,112,136)(H,113,138)(H,114,137)(H,125,126)/t69-,70-,71-,72-,73-,74-/m1/s1.

What are the key properties of 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(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]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid?

3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(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]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid has a molecular weight of 2229.46 g/mol, XLogP of 3.64, 59 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(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]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid is sourced from PubChem (CID 164792665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).