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

C63H98N14O17S — CID 91441540

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

2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4-(carboxymethyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 91441540) has the molecular formula C63H98N14O17S and a molecular weight of 1355.62 g/mol. Its IUPAC name is 2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4-(carboxymethyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4-(carboxymethyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
• PubChem CID: 91441540
• Molecular Formula: C63H98N14O17S
• Molecular Weight: 1355.62 g/mol
• Exact Mass: 1354.70
• IUPAC Name: 2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4-(carboxymethyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
• SMILES: CCN1CCN(C)CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)NC(CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)CC1
• InChI: InChI=1S/C63H98N14O17S/c1-7-75-23-21-73(4)22-24-77(44-57(81)82)28-27-76(26-25-75)43-56(80)71-51(14-15-55(79)65-20-32-90-6)61(85)66-17-10-30-92-34-36-93-35-33-91-29-9-16-64-54(78)11-8-31-94-48-37-45(2)59(46(3)38-48)95(88,89)72-52(62(86)87)41-69-60(84)50-42-74(5)53-39-47(12-13-49(53)58(50)83)40-70-63-67-18-19-68-63/h12-13,18-19,37-39,42,51-52,72H,7-11,14-17,20-36,40-41,43-44H2,1-6H3,(H,64,78)(H,65,79)(H,66,85)(H,69,84)(H,71,80)(H,81,82)(H,86,87)(H2,67,68,70)/t51-,52?/m1/s1
• InChIKey: BTOOENONNOYEAK-NQMBMJBFSA-N
• XLogP: -0.14
• TPSA: 388.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.62
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4-(carboxymethyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (CID 91441540) is 2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4-(carboxymethyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4-(carboxymethyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is CCN1CCN(C)CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)NC(CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)CC1.

What is the InChIKey of 2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4-(carboxymethyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

The InChIKey is BTOOENONNOYEAK-NQMBMJBFSA-N. The full InChI is InChI=1S/C63H98N14O17S/c1-7-75-23-21-73(4)22-24-77(44-57(81)82)28-27-76(26-25-75)43-56(80)71-51(14-15-55(79)65-20-32-90-6)61(85)66-17-10-30-92-34-36-93-35-33-91-29-9-16-64-54(78)11-8-31-94-48-37-45(2)59(46(3)38-48)95(88,89)72-52(62(86)87)41-69-60(84)50-42-74(5)53-39-47(12-13-49(53)58(50)83)40-70-63-67-18-19-68-63/h12-13,18-19,37-39,42,51-52,72H,7-11,14-17,20-36,40-41,43-44H2,1-6H3,(H,64,78)(H,65,79)(H,66,85)(H,69,84)(H,71,80)(H,81,82)(H,86,87)(H2,67,68,70)/t51-,52?/m1/s1.

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

2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4-(carboxymethyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 1355.62 g/mol, XLogP of -0.14, 42 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4-(carboxymethyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 91441540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).