(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid

C122H187N28O39PS3 — CID 91182284

About (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid

(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (PubChem CID 91182284) has the molecular formula C122H187N28O39PS3 and a molecular weight of 2797.17 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 91182284
• Molecular Formula: C122H187N28O39PS3
• Molecular Weight: 2797.17 g/mol
• Exact Mass: 2795.24
• IUPAC Name: (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
• SMILES: CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@H](CS(O)(O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CC1
• InChI: InChI=1S/C64H95N14O20PS.C58H92N14O19S2/c1-4-74-22-24-75(26-27-77(45-59(83)84)29-28-76(25-23-74)44-58(81)82)43-57(80)72-53(39-48-10-13-51(14-11-48)98-99(89,90)91)62(86)66-18-8-31-95-34-36-96-35-33-94-30-7-17-65-56(79)9-5-32-97-52-37-46(2)60(47(3)38-52)100(92,93)73-54(63(87)88)42-70-61(85)49-12-15-55-50(40-49)41-71-78(55)21-6-16-67-64-68-19-20-69-64;1-4-68-18-20-69(22-23-71(40-53(77)78)25-24-70(21-19-68)39-52(75)76)38-51(74)66-48(41-92(83,84)85)56(80)60-14-8-27-89-30-32-90-31-29-88-26-7-13-59-50(73)9-5-28-91-46-33-42(2)54(43(3)34-46)93(86,87)67-47(57(81)82)37-64-55(79)44-10-11-49-45(35-44)36-65-72(49)17-6-12-61-58-62-15-16-63-58/h10-15,19-20,37-38,40-41,53-54,73H,4-9,16-18,21-36,39,42-45H2,1-3H3,(H,65,79)(H,66,86)(H,70,85)(H,72,80)(H,81,82)(H,83,84)(H,87,88)(H2,67,68,69)(H2,89,90,91);10-11,15-16,33-36,47-48,67,83-85H,4-9,12-14,17-32,37-41H2,1-3H3,(H,59,73)(H,60,80)(H,64,79)(H,66,74)(H,75,76)(H,77,78)(H,81,82)(H2,61,62,63)/t53-,54+;47-,48+/m10/s1
• InChIKey: ZFGMHPHAVWDARS-IVRLJIRKSA-N
• XLogP: 1.25
• TPSA: 893.21 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 47
• Rotatable Bonds: 86
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2797.17
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (CID 91182284) is (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@H](CS(O)(O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CC1.

What is the InChIKey of (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The InChIKey is ZFGMHPHAVWDARS-IVRLJIRKSA-N. The full InChI is InChI=1S/C64H95N14O20PS.C58H92N14O19S2/c1-4-74-22-24-75(26-27-77(45-59(83)84)29-28-76(25-23-74)44-58(81)82)43-57(80)72-53(39-48-10-13-51(14-11-48)98-99(89,90)91)62(86)66-18-8-31-95-34-36-96-35-33-94-30-7-17-65-56(79)9-5-32-97-52-37-46(2)60(47(3)38-52)100(92,93)73-54(63(87)88)42-70-61(85)49-12-15-55-50(40-49)41-71-78(55)21-6-16-67-64-68-19-20-69-64;1-4-68-18-20-69(22-23-71(40-53(77)78)25-24-70(21-19-68)39-52(75)76)38-51(74)66-48(41-92(83,84)85)56(80)60-14-8-27-89-30-32-90-31-29-88-26-7-13-59-50(73)9-5-28-91-46-33-42(2)54(43(3)34-46)93(86,87)67-47(57(81)82)37-64-55(79)44-10-11-49-45(35-44)36-65-72(49)17-6-12-61-58-62-15-16-63-58/h10-15,19-20,37-38,40-41,53-54,73H,4-9,16-18,21-36,39,42-45H2,1-3H3,(H,65,79)(H,66,86)(H,70,85)(H,72,80)(H,81,82)(H,83,84)(H,87,88)(H2,67,68,69)(H2,89,90,91);10-11,15-16,33-36,47-48,67,83-85H,4-9,12-14,17-32,37-41H2,1-3H3,(H,59,73)(H,60,80)(H,64,79)(H,66,74)(H,75,76)(H,77,78)(H,81,82)(H2,61,62,63)/t53-,54+;47-,48+/m10/s1.

What are the key properties of (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid has a molecular weight of 2797.17 g/mol, XLogP of 1.25, 86 rotatable bonds, 25 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2S)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 91182284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).