3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]hexanoyl]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

C104H175IN16O31 — CID 164792774

About 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]hexanoyl]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-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]hexanoyl]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 164792774) has the molecular formula C104H175IN16O31 and a molecular weight of 2272.53 g/mol. Its IUPAC name is 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]hexanoyl]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-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]hexanoyl]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: 164792774
• Molecular Formula: C104H175IN16O31
• Molecular Weight: 2272.53 g/mol
• Exact Mass: 2271.17
• IUPAC Name: 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]hexanoyl]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)COCCOCCNC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=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)NC(=O)CCCc1ccc(I)cc1)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/C104H175IN16O31/c1-97(2,3)145-84(130)43-38-73(91(137)107-49-46-83(128)129)116-94(140)75(40-45-86(132)147-99(7,8)9)117-93(139)74(39-44-85(131)146-98(4,5)6)115-82(127)68-144-61-60-143-59-50-108-90(136)71(113-78(123)33-29-30-69-34-36-70(105)37-35-69)31-25-27-47-106-79(124)62-111-80(125)63-112-92(138)72(32-26-28-48-109-96(142)152-104(22,23)24)114-81(126)64-110-77(122)42-41-76(95(141)151-103(19,20)21)121-57-55-119(66-88(134)149-101(13,14)15)53-51-118(65-87(133)148-100(10,11)12)52-54-120(56-58-121)67-89(135)150-102(16,17)18/h34-37,71-76H,25-33,38-68H2,1-24H3,(H,106,124)(H,107,137)(H,108,136)(H,109,142)(H,110,122)(H,111,125)(H,112,138)(H,113,123)(H,114,126)(H,115,127)(H,116,140)(H,117,139)(H,128,129)/t71-,72-,73+,74+,75+,76+/m0/s1
• InChIKey: JEMZWCFHCMEZIY-VEYUIWLWSA-N
• XLogP: 4.21
• TPSA: 611.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 61
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2272.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	13
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-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]hexanoyl]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-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]hexanoyl]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 164792774) is 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]hexanoyl]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-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]hexanoyl]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-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]hexanoyl]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)COCCOCCNC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=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)NC(=O)CCCc1ccc(I)cc1)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-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]hexanoyl]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 JEMZWCFHCMEZIY-VEYUIWLWSA-N. The full InChI is InChI=1S/C104H175IN16O31/c1-97(2,3)145-84(130)43-38-73(91(137)107-49-46-83(128)129)116-94(140)75(40-45-86(132)147-99(7,8)9)117-93(139)74(39-44-85(131)146-98(4,5)6)115-82(127)68-144-61-60-143-59-50-108-90(136)71(113-78(123)33-29-30-69-34-36-70(105)37-35-69)31-25-27-47-106-79(124)62-111-80(125)63-112-92(138)72(32-26-28-48-109-96(142)152-104(22,23)24)114-81(126)64-110-77(122)42-41-76(95(141)151-103(19,20)21)121-57-55-119(66-88(134)149-101(13,14)15)53-51-118(65-87(133)148-100(10,11)12)52-54-120(56-58-121)67-89(135)150-102(16,17)18/h34-37,71-76H,25-33,38-68H2,1-24H3,(H,106,124)(H,107,137)(H,108,136)(H,109,142)(H,110,122)(H,111,125)(H,112,138)(H,113,123)(H,114,126)(H,115,127)(H,116,140)(H,117,139)(H,128,129)/t71-,72-,73+,74+,75+,76+/m0/s1.

What are the key properties of 3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]hexanoyl]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-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]hexanoyl]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 2272.53 g/mol, XLogP of 4.21, 61 rotatable bonds, 13 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-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]hexanoyl]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 164792774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).