2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C56H83F3N14O15S — CID 91125527

IUPAC2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC[C@H](NC(=O)CN1CCN(C)CCN(C)CCN(CC(O)O)CC1)C(=O)N[C@@H](CC)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C54H82N14O13S.C2HF3O2/c1-8-41(62-52(76)42(9-2)61-46(70)33-67-22-20-64(5)18-19-65(6)21-23-68(25-24-67)34-47(71)72)51(75)56-15-14-55-45(69)11-10-26-81-38-27-35(3)49(36(4)28-38)82(79,80)63-43(53(77)78)31-59-50(74)40-32-66(7)44-29-37(12-13-39(44)48(40)73)30-60-54-57-16-17-58-54;3-2(4,5)1(6)7/h12-13,16-17,27-29,32,41-43,47,63,71-72H,8-11,14-15,18-26,30-31,33-34H2,1-7H3,(H,55,69)(H,56,75)(H,59,74)(H,61,70)(H,62,76)(H,77,78)(H2,57,58,60);(H,6,7)/t41-,42-,43?;/m0./s1
InChIKeyMWVHMQXUFAIESS-ITOUXDLPSA-N
MW1281.42 g/mol
LogP-0.74
Rot. Bonds28

About 2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 91125527) has the molecular formula C56H83F3N14O15S and a molecular weight of 1281.42 g/mol. Its IUPAC name is 2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID91125527
Molecular FormulaC56H83F3N14O15S
Molecular Weight1281.42 g/mol
Exact Mass1280.58
IUPAC Name2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC[C@H](NC(=O)CN1CCN(C)CCN(C)CCN(CC(O)O)CC1)C(=O)N[C@@H](CC)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C54H82N14O13S.C2HF3O2/c1-8-41(62-52(76)42(9-2)61-46(70)33-67-22-20-64(5)18-19-65(6)21-23-68(25-24-67)34-47(71)72)51(75)56-15-14-55-45(69)11-10-26-81-38-27-35(3)49(36(4)28-38)82(79,80)63-43(53(77)78)31-59-50(74)40-32-66(7)44-29-37(12-13-39(44)48(40)73)30-60-54-57-16-17-58-54;3-2(4,5)1(6)7/h12-13,16-17,27-29,32,41-43,47,63,71-72H,8-11,14-15,18-26,30-31,33-34H2,1-7H3,(H,55,69)(H,56,75)(H,59,74)(H,61,70)(H,62,76)(H,77,78)(H2,57,58,60);(H,6,7)/t41-,42-,43?;/m0./s1
InChIKeyMWVHMQXUFAIESS-ITOUXDLPSA-N
XLogP-0.74
TPSA391.63 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.42
LogP ≤ 5-0.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 91125527) is 2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is CC[C@H](NC(=O)CN1CCN(C)CCN(C)CCN(CC(O)O)CC1)C(=O)N[C@@H](CC)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MWVHMQXUFAIESS-ITOUXDLPSA-N. The full InChI is InChI=1S/C54H82N14O13S.C2HF3O2/c1-8-41(62-52(76)42(9-2)61-46(70)33-67-22-20-64(5)18-19-65(6)21-23-68(25-24-67)34-47(71)72)51(75)56-15-14-55-45(69)11-10-26-81-38-27-35(3)49(36(4)28-38)82(79,80)63-43(53(77)78)31-59-50(74)40-32-66(7)44-29-37(12-13-39(44)48(40)73)30-60-54-57-16-17-58-54;3-2(4,5)1(6)7/h12-13,16-17,27-29,32,41-43,47,63,71-72H,8-11,14-15,18-26,30-31,33-34H2,1-7H3,(H,55,69)(H,56,75)(H,59,74)(H,61,70)(H,62,76)(H,77,78)(H2,57,58,60);(H,6,7)/t41-,42-,43?;/m0./s1.
What are the key properties of 2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1281.42 g/mol, XLogP of -0.74, 28 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-[[(2S)-2-[[(2S)-2-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91125527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).