2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C91H133IN17O32P — CID 166942028

About 2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid

2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 166942028) has the molecular formula C91H133IN17O32P and a molecular weight of 2135.03 g/mol. Its IUPAC name is 2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
• PubChem CID: 166942028
• Molecular Formula: C91H133IN17O32P
• Molecular Weight: 2135.03 g/mol
• Exact Mass: 2133.81
• IUPAC Name: 2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
• SMILES: O=C(O)CCC(NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)-c2ccccc21)C(=O)NC(CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C91H133IN17O32P/c92-64-24-22-62(23-25-64)13-10-21-73(110)93-36-9-7-17-69(89(129)130)100-87(126)67(26-29-74(111)94-35-8-1-2-20-76(113)99-70(90(131)132)27-30-77(114)98-68(88(127)128)18-11-48-141-142(135,136)102-71(91(133)134)28-33-81(118)119)97-78(115)34-49-137-51-53-139-55-56-140-54-52-138-50-38-96-75(112)31-32-80(117)108-57-63-14-3-4-15-65(63)86-85(66-16-5-6-19-72(66)108)101-103-109(86)39-12-37-95-79(116)58-104-40-42-105(59-82(120)121)44-46-107(61-84(124)125)47-45-106(43-41-104)60-83(122)123/h3-6,14-16,19,22-25,67-71H,1-2,7-13,17-18,20-21,26-61H2,(H,93,110)(H,94,111)(H,95,116)(H,96,112)(H,97,115)(H,98,114)(H,99,113)(H,100,126)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H2,102,135,136)/t67?,68-,69?,70-,71?/m0/s1
• InChIKey: LMGDOBBABIKMTD-LDHLSFTOSA-N
• XLogP: 0.94
• TPSA: 690.66 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 70
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2135.03
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

The IUPAC name of 2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 166942028) is 2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

The canonical SMILES for 2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid is O=C(O)CCC(NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)-c2ccccc21)C(=O)NC(CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

The InChIKey is LMGDOBBABIKMTD-LDHLSFTOSA-N. The full InChI is InChI=1S/C91H133IN17O32P/c92-64-24-22-62(23-25-64)13-10-21-73(110)93-36-9-7-17-69(89(129)130)100-87(126)67(26-29-74(111)94-35-8-1-2-20-76(113)99-70(90(131)132)27-30-77(114)98-68(88(127)128)18-11-48-141-142(135,136)102-71(91(133)134)28-33-81(118)119)97-78(115)34-49-137-51-53-139-55-56-140-54-52-138-50-38-96-75(112)31-32-80(117)108-57-63-14-3-4-15-65(63)86-85(66-16-5-6-19-72(66)108)101-103-109(86)39-12-37-95-79(116)58-104-40-42-105(59-82(120)121)44-46-107(61-84(124)125)47-45-106(43-41-104)60-83(122)123/h3-6,14-16,19,22-25,67-71H,1-2,7-13,17-18,20-21,26-61H2,(H,93,110)(H,94,111)(H,95,116)(H,96,112)(H,97,115)(H,98,114)(H,99,113)(H,100,126)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H2,102,135,136)/t67?,68-,69?,70-,71?/m0/s1.

What are the key properties of 2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 2135.03 g/mol, XLogP of 0.94, 70 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 166942028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).