(2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

C60H88N14O20S — CID 59033713

IUPAC(2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
SMILESCNC(=O)[C@@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C60H88N14O20S/c1-40-30-43(31-41(2)55(40)95(89,90)69-46(59(87)88)34-66-56(84)45-35-70(4)47-32-42(9-10-44(47)54(45)83)33-67-60-64-13-14-65-60)94-25-5-8-48(75)62-11-6-23-91-26-28-93-29-27-92-24-7-12-63-58(86)53(57(85)61-3)68-49(76)36-71-15-17-72(37-50(77)78)19-21-74(39-52(81)82)22-20-73(18-16-71)38-51(79)80/h9-10,13-14,30-32,35,46,53,69H,5-8,11-12,15-29,33-34,36-39H2,1-4H3,(H,61,85)(H,62,75)(H,63,86)(H,66,84)(H,68,76)(H,77,78)(H,79,80)(H,81,82)(H,87,88)(H2,64,65,67)/t46-,53+/m0/s1
InChIKeyWXVGXELEIFATAI-LMGZNZFQSA-N
MW1357.51 g/mol
LogP-2.42
Rot. Bonds40

About (2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

(2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 59033713) has the molecular formula C60H88N14O20S and a molecular weight of 1357.51 g/mol. Its IUPAC name is (2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID59033713
Molecular FormulaC60H88N14O20S
Molecular Weight1357.51 g/mol
Exact Mass1356.60
IUPAC Name(2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
SMILESCNC(=O)[C@@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C60H88N14O20S/c1-40-30-43(31-41(2)55(40)95(89,90)69-46(59(87)88)34-66-56(84)45-35-70(4)47-32-42(9-10-44(47)54(45)83)33-67-60-64-13-14-65-60)94-25-5-8-48(75)62-11-6-23-91-26-28-93-29-27-92-24-7-12-63-58(86)53(57(85)61-3)68-49(76)36-71-15-17-72(37-50(77)78)19-21-74(39-52(81)82)22-20-73(18-16-71)38-51(79)80/h9-10,13-14,30-32,35,46,53,69H,5-8,11-12,15-29,33-34,36-39H2,1-4H3,(H,61,85)(H,62,75)(H,63,86)(H,66,84)(H,68,76)(H,77,78)(H,79,80)(H,81,82)(H,87,88)(H2,64,65,67)/t46-,53+/m0/s1
InChIKeyWXVGXELEIFATAI-LMGZNZFQSA-N
XLogP-2.42
TPSA453.46 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds40
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.51
LogP ≤ 5-2.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (CID 59033713) is (2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is CNC(=O)[C@@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is WXVGXELEIFATAI-LMGZNZFQSA-N. The full InChI is InChI=1S/C60H88N14O20S/c1-40-30-43(31-41(2)55(40)95(89,90)69-46(59(87)88)34-66-56(84)45-35-70(4)47-32-42(9-10-44(47)54(45)83)33-67-60-64-13-14-65-60)94-25-5-8-48(75)62-11-6-23-91-26-28-93-29-27-92-24-7-12-63-58(86)53(57(85)61-3)68-49(76)36-71-15-17-72(37-50(77)78)19-21-74(39-52(81)82)22-20-73(18-16-71)38-51(79)80/h9-10,13-14,30-32,35,46,53,69H,5-8,11-12,15-29,33-34,36-39H2,1-4H3,(H,61,85)(H,62,75)(H,63,86)(H,66,84)(H,68,76)(H,77,78)(H,79,80)(H,81,82)(H,87,88)(H2,64,65,67)/t46-,53+/m0/s1.
What are the key properties of (2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
(2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 1357.51 g/mol, XLogP of -2.42, 40 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-dimethyl-4-[4-[3-[2-[2-[3-[[(2R)-3-(methylamino)-3-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59033713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).