(2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

C76H109IN16O24S — CID 137418208

About (2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 137418208) has the molecular formula C76H109IN16O24S and a molecular weight of 1789.77 g/mol. Its IUPAC name is (2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 137418208
• Molecular Formula: C76H109IN16O24S
• Molecular Weight: 1789.77 g/mol
• Exact Mass: 1788.66
• IUPAC Name: (2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)NC(CCCCNC(=O)Nc1cccc(-c2cn(CCOCCOCCOCCC(=O)NC(CCCCNC(=S)Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)C(=O)NC(CCCCNC(=O)CCCc3ccc(I)cc3)C(=O)O)nn2)c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C76H109IN16O24S/c77-54-20-16-51(17-21-54)9-7-15-63(94)78-27-4-2-13-59(71(107)108)84-70(106)58(12-1-6-29-80-76(118)82-55-22-18-52(19-23-55)43-57-45-91(49-68(102)103)33-32-89(47-66(98)99)30-31-90(48-67(100)101)34-35-92(57)50-69(104)105)83-64(95)26-37-115-39-41-117-42-40-116-38-36-93-46-62(87-88-93)53-10-8-11-56(44-53)81-74(113)79-28-5-3-14-60(72(109)110)85-75(114)86-61(73(111)112)24-25-65(96)97/h8,10-11,16-23,44,46,57-61H,1-7,9,12-15,24-43,45,47-50H2,(H,78,94)(H,83,95)(H,84,106)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,107,108)(H,109,110)(H,111,112)(H2,79,81,113)(H2,80,82,118)(H2,85,86,114)/t57?,58?,59?,60?,61-/m0/s1
• InChIKey: YGMPZZWNTGILPW-VSVJURLJSA-N
• XLogP: 2.34
• TPSA: 563.38 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 55
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1789.77
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 137418208) is (2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NC(CCCCNC(=O)Nc1cccc(-c2cn(CCOCCOCCOCCC(=O)NC(CCCCNC(=S)Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)C(=O)NC(CCCCNC(=O)CCCc3ccc(I)cc3)C(=O)O)nn2)c1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is YGMPZZWNTGILPW-VSVJURLJSA-N. The full InChI is InChI=1S/C76H109IN16O24S/c77-54-20-16-51(17-21-54)9-7-15-63(94)78-27-4-2-13-59(71(107)108)84-70(106)58(12-1-6-29-80-76(118)82-55-22-18-52(19-23-55)43-57-45-91(49-68(102)103)33-32-89(47-66(98)99)30-31-90(48-67(100)101)34-35-92(57)50-69(104)105)83-64(95)26-37-115-39-41-117-42-40-116-38-36-93-46-62(87-88-93)53-10-8-11-56(44-53)81-74(113)79-28-5-3-14-60(72(109)110)85-75(114)86-61(73(111)112)24-25-65(96)97/h8,10-11,16-23,44,46,57-61H,1-7,9,12-15,24-43,45,47-50H2,(H,78,94)(H,83,95)(H,84,106)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,107,108)(H,109,110)(H,111,112)(H2,79,81,113)(H2,80,82,118)(H2,85,86,114)/t57?,58?,59?,60?,61-/m0/s1.

What are the key properties of (2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1789.77 g/mol, XLogP of 2.34, 55 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 137418208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).