(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C56H81F3N12O23S3 — CID 87708291

IUPAC(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCCCC(=O)NCCCC(C[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CS(=O)(=O)O)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1CC(=O)c2ccc(CNc3ncc[nH]3)cc2N1C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C54H80N12O21S3.C2HF3O2/c1-35-22-40(23-36(2)51(35)90(85,86)61-42(53(77)78)28-58-52(76)44-26-45(67)41-9-8-37(25-43(41)62(44)3)27-59-54-56-11-12-57-54)87-21-5-7-46(68)55-10-4-6-38(33-88(79,80)81)24-39(34-89(82,83)84)60-47(69)29-63-13-15-64(30-48(70)71)17-19-66(32-50(74)75)20-18-65(16-14-63)31-49(72)73;3-2(4,5)1(6)7/h8-9,11-12,22-23,25,38-39,42,44,61H,4-7,10,13-21,24,26-34H2,1-3H3,(H,55,68)(H,58,76)(H,60,69)(H,70,71)(H,72,73)(H,74,75)(H,77,78)(H2,56,57,59)(H,79,80,81)(H,82,83,84);(H,6,7)/t38?,39-,42+,44?;/m1./s1
InChIKeyFHPLALBFPKNUDO-CNKFKQTOSA-N
MW1443.52 g/mol
LogP-0.99
Rot. Bonds34

About (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87708291) has the molecular formula C56H81F3N12O23S3 and a molecular weight of 1443.52 g/mol. Its IUPAC name is (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID87708291
Molecular FormulaC56H81F3N12O23S3
Molecular Weight1443.52 g/mol
Exact Mass1442.47
IUPAC Name(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCCCC(=O)NCCCC(C[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CS(=O)(=O)O)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1CC(=O)c2ccc(CNc3ncc[nH]3)cc2N1C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C54H80N12O21S3.C2HF3O2/c1-35-22-40(23-36(2)51(35)90(85,86)61-42(53(77)78)28-58-52(76)44-26-45(67)41-9-8-37(25-43(41)62(44)3)27-59-54-56-11-12-57-54)87-21-5-7-46(68)55-10-4-6-38(33-88(79,80)81)24-39(34-89(82,83)84)60-47(69)29-63-13-15-64(30-48(70)71)17-19-66(32-50(74)75)20-18-65(16-14-63)31-49(72)73;3-2(4,5)1(6)7/h8-9,11-12,22-23,25,38-39,42,44,61H,4-7,10,13-21,24,26-34H2,1-3H3,(H,55,68)(H,58,76)(H,60,69)(H,70,71)(H,72,73)(H,74,75)(H,77,78)(H2,56,57,59)(H,79,80,81)(H,82,83,84);(H,6,7)/t38?,39-,42+,44?;/m1./s1
InChIKeyFHPLALBFPKNUDO-CNKFKQTOSA-N
XLogP-0.99
TPSA511.92 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds34
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.52
LogP ≤ 5-0.99
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 87708291) is (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is Cc1cc(OCCCC(=O)NCCCC(C[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CS(=O)(=O)O)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1CC(=O)c2ccc(CNc3ncc[nH]3)cc2N1C)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FHPLALBFPKNUDO-CNKFKQTOSA-N. The full InChI is InChI=1S/C54H80N12O21S3.C2HF3O2/c1-35-22-40(23-36(2)51(35)90(85,86)61-42(53(77)78)28-58-52(76)44-26-45(67)41-9-8-37(25-43(41)62(44)3)27-59-54-56-11-12-57-54)87-21-5-7-46(68)55-10-4-6-38(33-88(79,80)81)24-39(34-89(82,83)84)60-47(69)29-63-13-15-64(30-48(70)71)17-19-66(32-50(74)75)20-18-65(16-14-63)31-49(72)73;3-2(4,5)1(6)7/h8-9,11-12,22-23,25,38-39,42,44,61H,4-7,10,13-21,24,26-34H2,1-3H3,(H,55,68)(H,58,76)(H,60,69)(H,70,71)(H,72,73)(H,74,75)(H,77,78)(H2,56,57,59)(H,79,80,81)(H,82,83,84);(H,6,7)/t38?,39-,42+,44?;/m1./s1.
What are the key properties of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1443.52 g/mol, XLogP of -0.99, 34 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87708291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).