(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-(trioxidanylsulfanyl)-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid

C62H90N14O18S3 — CID 59644933

About (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-(trioxidanylsulfanyl)-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid

(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-(trioxidanylsulfanyl)-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 59644933) has the molecular formula C62H90N14O18S3 and a molecular weight of 1415.68 g/mol. Its IUPAC name is (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-(trioxidanylsulfanyl)-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-(trioxidanylsulfanyl)-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid
• PubChem CID: 59644933
• Molecular Formula: C62H90N14O18S3
• Molecular Weight: 1415.68 g/mol
• Exact Mass: 1414.57
• IUPAC Name: (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-(trioxidanylsulfanyl)-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)N[C@@H](CSOOO)C(=O)NCCNS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N[C@@H](CNC(=O)c4ccc5c(cnn5CCCNc5ncc[nH]5)c4)C(=O)O)cc3)cc2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C62H90N14O18S3/c1-60(2,3)90-53(78)39-73-29-27-72(28-30-74(40-54(79)91-61(4,5)6)32-34-75(33-31-73)41-55(80)92-62(7,8)9)38-52(77)70-50(42-95-94-93-85)57(82)63-24-25-69-96(86,87)47-16-11-43(12-17-47)44-13-18-48(19-14-44)97(88,89)71-49(58(83)84)37-67-56(81)45-15-20-51-46(35-45)36-68-76(51)26-10-21-64-59-65-22-23-66-59/h11-20,22-23,35-36,49-50,69,71,85H,10,21,24-34,37-42H2,1-9H3,(H,63,82)(H,67,81)(H,70,77)(H,83,84)(H2,64,65,66)/t49-,50-/m0/s1
• InChIKey: YDUYZBUZMRVSGO-WLTNIFSVSA-N
• XLogP: 2.29
• TPSA: 406.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.68
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-(trioxidanylsulfanyl)-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-(trioxidanylsulfanyl)-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid (CID 59644933) is (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-(trioxidanylsulfanyl)-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-(trioxidanylsulfanyl)-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-(trioxidanylsulfanyl)-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)N[C@@H](CSOOO)C(=O)NCCNS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N[C@@H](CNC(=O)c4ccc5c(cnn5CCCNc5ncc[nH]5)c4)C(=O)O)cc3)cc2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-(trioxidanylsulfanyl)-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid?

The InChIKey is YDUYZBUZMRVSGO-WLTNIFSVSA-N. The full InChI is InChI=1S/C62H90N14O18S3/c1-60(2,3)90-53(78)39-73-29-27-72(28-30-74(40-54(79)91-61(4,5)6)32-34-75(33-31-73)41-55(80)92-62(7,8)9)38-52(77)70-50(42-95-94-93-85)57(82)63-24-25-69-96(86,87)47-16-11-43(12-17-47)44-13-18-48(19-14-44)97(88,89)71-49(58(83)84)37-67-56(81)45-15-20-51-46(35-45)36-68-76(51)26-10-21-64-59-65-22-23-66-59/h11-20,22-23,35-36,49-50,69,71,85H,10,21,24-34,37-42H2,1-9H3,(H,63,82)(H,67,81)(H,70,77)(H,83,84)(H2,64,65,66)/t49-,50-/m0/s1.

What are the key properties of (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-(trioxidanylsulfanyl)-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid?

(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-(trioxidanylsulfanyl)-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 1415.68 g/mol, XLogP of 2.29, 32 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-[[(2R)-3-(trioxidanylsulfanyl)-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 59644933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).