(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane

C65H100N14O21S — CID 162181266

About (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane

(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane (PubChem CID 162181266) has the molecular formula C65H100N14O21S and a molecular weight of 1445.66 g/mol. Its IUPAC name is (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane.

Molecular Properties

• Compound Name: (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane
• PubChem CID: 162181266
• Molecular Formula: C65H100N14O21S
• Molecular Weight: 1445.66 g/mol
• Exact Mass: 1444.69
• IUPAC Name: (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane
• SMILES: C.COCCNC(=O)CC[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
• InChI: InChI=1S/C64H96N14O21S.CH4/c1-44-34-47(35-45(2)60(44)100(93,94)73-51(63(91)92)38-70-61(89)49-39-74(3)52-36-46(9-10-48(52)59(49)88)37-71-64-68-15-16-69-64)99-28-5-8-53(79)65-13-6-26-96-30-32-98-33-31-97-27-7-14-67-62(90)50(11-12-54(80)66-17-29-95-4)72-55(81)40-75-18-20-76(41-56(82)83)22-24-78(43-58(86)87)25-23-77(21-19-75)42-57(84)85;/h9-10,15-16,34-36,39,50-51,73H,5-8,11-14,17-33,37-38,40-43H2,1-4H3,(H,65,79)(H,66,80)(H,67,90)(H,70,89)(H,72,81)(H,82,83)(H,84,85)(H,86,87)(H,91,92)(H2,68,69,71);1H4/t50-,51+;/m1./s1
• InChIKey: ZPBAUQDYNGIVNI-ZILCTCJPSA-N
• XLogP: -0.99
• TPSA: 462.69 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 45
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.66
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane?

The IUPAC name of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane (CID 162181266) is (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane.

What is the SMILES notation for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane?

The canonical SMILES for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane is C.COCCNC(=O)CC[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)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane?

The InChIKey is ZPBAUQDYNGIVNI-ZILCTCJPSA-N. The full InChI is InChI=1S/C64H96N14O21S.CH4/c1-44-34-47(35-45(2)60(44)100(93,94)73-51(63(91)92)38-70-61(89)49-39-74(3)52-36-46(9-10-48(52)59(49)88)37-71-64-68-15-16-69-64)99-28-5-8-53(79)65-13-6-26-96-30-32-98-33-31-97-27-7-14-67-62(90)50(11-12-54(80)66-17-29-95-4)72-55(81)40-75-18-20-76(41-56(82)83)22-24-78(43-58(86)87)25-23-77(21-19-75)42-57(84)85;/h9-10,15-16,34-36,39,50-51,73H,5-8,11-14,17-33,37-38,40-43H2,1-4H3,(H,65,79)(H,66,80)(H,67,90)(H,70,89)(H,72,81)(H,82,83)(H,84,85)(H,86,87)(H,91,92)(H2,68,69,71);1H4/t50-,51+;/m1./s1.

What are the key properties of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane?

(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane has a molecular weight of 1445.66 g/mol, XLogP of -0.99, 45 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-(2-methoxyethylamino)-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;methane is sourced from PubChem (CID 162181266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).