2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid

C103H145N23O29S4 — CID 159936017

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (PubChem CID 159936017) has the molecular formula C103H145N23O29S4 and a molecular weight of 2297.69 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 159936017
• Molecular Formula: C103H145N23O29S4
• Molecular Weight: 2297.69 g/mol
• Exact Mass: 2295.95
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
• SMILES: CCCCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)cc2)cc1.CCOCCCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)cc2)cc1.CCOCCOCCCNC(=O)CC[C@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCOCCOCCOC
• InChI: InChI=1S/C36H67N7O14.C34H40N8O8S2.C33H38N8O7S2/c1-3-54-22-23-55-18-4-8-37-31(44)7-6-30(36(52)38-9-5-19-56-24-25-57-21-20-53-2)39-32(45)26-40-10-12-41(27-33(46)47)14-16-43(29-35(50)51)17-15-42(13-11-40)28-34(48)49;1-2-50-20-4-16-40-51(46,47)28-10-5-24(6-11-28)25-7-12-29(13-8-25)52(48,49)41-30(33(44)45)23-38-32(43)26-9-14-31-27(21-26)22-39-42(31)19-3-15-35-34-36-17-18-37-34;1-2-3-16-39-49(45,46)27-10-5-23(6-11-27)24-7-12-28(13-8-24)50(47,48)40-29(32(43)44)22-37-31(42)25-9-14-30-26(20-25)21-38-41(30)19-4-15-34-33-35-17-18-36-33/h30H,3-29H2,1-2H3,(H,37,44)(H,38,52)(H,39,45)(H,46,47)(H,48,49)(H,50,51);5-14,17-18,21-22,30,40-41H,2-4,15-16,19-20,23H2,1H3,(H,38,43)(H,44,45)(H2,35,36,37);5-14,17-18,20-21,29,39-40H,2-4,15-16,19,22H2,1H3,(H,37,42)(H,43,44)(H2,34,35,36)/t2*30-;29-/m000/s1
• InChIKey: OAGIYXSOHIBVCP-OFIJSXTJSA-N
• XLogP: 3.44
• TPSA: 702.08 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 69
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2297.69
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (CID 159936017) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is CCCCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)cc2)cc1.CCOCCCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)cc2)cc1.CCOCCOCCCNC(=O)CC[C@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCOCCOCCOC.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The InChIKey is OAGIYXSOHIBVCP-OFIJSXTJSA-N. The full InChI is InChI=1S/C36H67N7O14.C34H40N8O8S2.C33H38N8O7S2/c1-3-54-22-23-55-18-4-8-37-31(44)7-6-30(36(52)38-9-5-19-56-24-25-57-21-20-53-2)39-32(45)26-40-10-12-41(27-33(46)47)14-16-43(29-35(50)51)17-15-42(13-11-40)28-34(48)49;1-2-50-20-4-16-40-51(46,47)28-10-5-24(6-11-28)25-7-12-29(13-8-25)52(48,49)41-30(33(44)45)23-38-32(43)26-9-14-31-27(21-26)22-39-42(31)19-3-15-35-34-36-17-18-37-34;1-2-3-16-39-49(45,46)27-10-5-23(6-11-27)24-7-12-28(13-8-24)50(47,48)40-29(32(43)44)22-37-31(42)25-9-14-30-26(20-25)21-38-41(30)19-4-15-34-33-35-17-18-36-33/h30H,3-29H2,1-2H3,(H,37,44)(H,38,52)(H,39,45)(H,46,47)(H,48,49)(H,50,51);5-14,17-18,21-22,30,40-41H,2-4,15-16,19-20,23H2,1H3,(H,38,43)(H,44,45)(H2,35,36,37);5-14,17-18,20-21,29,39-40H,2-4,15-16,19,22H2,1H3,(H,37,42)(H,43,44)(H2,34,35,36)/t2*30-;29-/m000/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid has a molecular weight of 2297.69 g/mol, XLogP of 3.44, 69 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-5-[3-(2-ethoxyethoxy)propylamino]-1-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[4-[4-(butylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-(3-ethoxypropylsulfamoyl)phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 159936017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).