(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C59H86N14O17S — CID 59073268

IUPAC(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCCC(NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn1cc(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21
InChIInChI=1S/C59H86N14O17S/c1-5-45(67-50(76)35-69-19-21-70(36-51(77)78)23-25-72(38-53(81)82)26-24-71(22-20-69)37-52(79)80)57(85)62-15-8-28-90-27-7-14-61-49(75)12-11-48(74)60-13-6-18-73-34-44(54(83)43-10-9-42(31-47(43)73)32-66-59-63-16-17-64-59)56(84)65-33-46(58(86)87)68-91(88,89)55-40(3)29-39(2)30-41(55)4/h9-10,16-17,29-31,34,45-46,68H,5-8,11-15,18-28,32-33,35-38H2,1-4H3,(H,60,74)(H,61,75)(H,62,85)(H,65,84)(H,67,76)(H,77,78)(H,79,80)(H,81,82)(H,86,87)(H2,63,64,66)/t45?,46-/m0/s1
InChIKeyRAXNZFUJEKUKCK-RIVVNBGWSA-N
MW1295.48 g/mol
LogP-0.89
Rot. Bonds36

About (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 59073268) has the molecular formula C59H86N14O17S and a molecular weight of 1295.48 g/mol. Its IUPAC name is (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID59073268
Molecular FormulaC59H86N14O17S
Molecular Weight1295.48 g/mol
Exact Mass1294.60
IUPAC Name(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCCC(NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn1cc(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21
InChIInChI=1S/C59H86N14O17S/c1-5-45(67-50(76)35-69-19-21-70(36-51(77)78)23-25-72(38-53(81)82)26-24-71(22-20-69)37-52(79)80)57(85)62-15-8-28-90-27-7-14-61-49(75)12-11-48(74)60-13-6-18-73-34-44(54(83)43-10-9-42(31-47(43)73)32-66-59-63-16-17-64-59)56(84)65-33-46(58(86)87)68-91(88,89)55-40(3)29-39(2)30-41(55)4/h9-10,16-17,29-31,34,45-46,68H,5-8,11-15,18-28,32-33,35-38H2,1-4H3,(H,60,74)(H,61,75)(H,62,85)(H,65,84)(H,67,76)(H,77,78)(H,79,80)(H,81,82)(H,86,87)(H2,63,64,66)/t45?,46-/m0/s1
InChIKeyRAXNZFUJEKUKCK-RIVVNBGWSA-N
XLogP-0.89
TPSA425.77 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.48
LogP ≤ 5-0.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 59073268) is (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is CCC(NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn1cc(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21.
What is the InChIKey of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is RAXNZFUJEKUKCK-RIVVNBGWSA-N. The full InChI is InChI=1S/C59H86N14O17S/c1-5-45(67-50(76)35-69-19-21-70(36-51(77)78)23-25-72(38-53(81)82)26-24-71(22-20-69)37-52(79)80)57(85)62-15-8-28-90-27-7-14-61-49(75)12-11-48(74)60-13-6-18-73-34-44(54(83)43-10-9-42(31-47(43)73)32-66-59-63-16-17-64-59)56(84)65-33-46(58(86)87)68-91(88,89)55-40(3)29-39(2)30-41(55)4/h9-10,16-17,29-31,34,45-46,68H,5-8,11-15,18-28,32-33,35-38H2,1-4H3,(H,60,74)(H,61,75)(H,62,85)(H,65,84)(H,67,76)(H,77,78)(H,79,80)(H,81,82)(H,86,87)(H2,63,64,66)/t45?,46-/m0/s1.
What are the key properties of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 1295.48 g/mol, XLogP of -0.89, 36 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[4-oxo-4-[3-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]propoxy]propylamino]butanoyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 59073268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).