(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

C54H80F6N14O16S2 — CID 91297550

About (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 91297550) has the molecular formula C54H80F6N14O16S2 and a molecular weight of 1359.44 g/mol. Its IUPAC name is (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 91297550
• Molecular Formula: C54H80F6N14O16S2
• Molecular Weight: 1359.44 g/mol
• Exact Mass: 1358.52
• IUPAC Name: (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN1CCN(CC)CCN(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CCN(CC)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C50H78N14O12S2.2C2HF3O2/c1-6-60-20-22-61(7-2)24-26-63(27-25-62(8-3)23-21-60)34-45(66)58-42(35-77(71,72)73)48(68)52-16-15-51-44(65)11-9-28-76-40-29-36(4)46(37(5)30-40)78(74,75)59-41(49(69)70)33-56-47(67)38-12-13-43-39(31-38)32-57-64(43)19-10-14-53-50-54-17-18-55-50;2*3-2(4,5)1(6)7/h12-13,17-18,29-32,41-42,59H,6-11,14-16,19-28,33-35H2,1-5H3,(H,51,65)(H,52,68)(H,56,67)(H,58,66)(H,69,70)(H2,53,54,55)(H,71,72,73);2*(H,6,7)/t41-,42-;;/m0../s1
• InChIKey: XEKQVBDNGZQOHT-ZLIAPTQLSA-N
• XLogP: 1.35
• TPSA: 409.56 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.44
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 91297550) is (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is CCN1CCN(CC)CCN(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)c(C)c2)CCN(CC)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XEKQVBDNGZQOHT-ZLIAPTQLSA-N. The full InChI is InChI=1S/C50H78N14O12S2.2C2HF3O2/c1-6-60-20-22-61(7-2)24-26-63(27-25-62(8-3)23-21-60)34-45(66)58-42(35-77(71,72)73)48(68)52-16-15-51-44(65)11-9-28-76-40-29-36(4)46(37(5)30-40)78(74,75)59-41(49(69)70)33-56-47(67)38-12-13-43-39(31-38)32-57-64(43)19-10-14-53-50-54-17-18-55-50;2*3-2(4,5)1(6)7/h12-13,17-18,29-32,41-42,59H,6-11,14-16,19-28,33-35H2,1-5H3,(H,51,65)(H,52,68)(H,56,67)(H,58,66)(H,69,70)(H2,53,54,55)(H,71,72,73);2*(H,6,7)/t41-,42-;;/m0../s1.

What are the key properties of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1359.44 g/mol, XLogP of 1.35, 29 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 91297550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).