2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]prop-2-enoic acid

C69H106N14O30S3 — CID 90913922

About 2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]prop-2-enoic acid

2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]prop-2-enoic acid (PubChem CID 90913922) has the molecular formula C69H106N14O30S3 and a molecular weight of 1707.88 g/mol. Its IUPAC name is 2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]prop-2-enoic acid
• PubChem CID: 90913922
• Molecular Formula: C69H106N14O30S3
• Molecular Weight: 1707.88 g/mol
• Exact Mass: 1706.64
• IUPAC Name: 2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]prop-2-enoic acid
• SMILES: Cc1cc(OCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](CCC(=O)NCCOC2OC(CS(O)(O)O)C(O)C(S(O)(O)O)C2O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc(C)c1S(=O)(=O)NC(=CNC(=O)c1cn(C)c2cc(CNc3ncc[nH]3)ccc2c1=O)C(=O)O
• InChI: InChI=1S/C69H106N14O30S3/c1-44-33-47(34-45(2)63(44)115(103,104)78-51(67(98)99)37-75-65(96)49-38-79(3)52-35-46(8-9-48(52)60(49)93)36-76-69-73-14-15-74-69)111-27-4-7-54(84)70-12-5-25-108-29-31-110-32-30-109-26-6-13-72-66(97)50(10-11-55(85)71-16-28-112-68-62(95)64(116(105,106)107)61(94)53(113-68)43-114(100,101)102)77-56(86)39-80-17-19-81(40-57(87)88)21-23-83(42-59(91)92)24-22-82(20-18-80)41-58(89)90/h8-9,14-15,33-35,37-38,50,53,61-62,64,68,78,94-95,100-102,105-107H,4-7,10-13,16-32,36,39-43H2,1-3H3,(H,70,84)(H,71,85)(H,72,97)(H,75,96)(H,77,86)(H,87,88)(H,89,90)(H,91,92)(H,98,99)(H2,73,74,76)/t50-,53?,61?,62?,64?,68?/m1/s1
• InChIKey: XQVZXFSAODIDTR-OAERQHDQSA-N
• XLogP: -1.52
• TPSA: 633.76 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 33
• Rotatable Bonds: 48
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1707.88
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]prop-2-enoic acid?

The IUPAC name of 2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]prop-2-enoic acid (CID 90913922) is 2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]prop-2-enoic acid.

What is the SMILES notation for 2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]prop-2-enoic acid?

The canonical SMILES for 2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]prop-2-enoic acid is Cc1cc(OCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](CCC(=O)NCCOC2OC(CS(O)(O)O)C(O)C(S(O)(O)O)C2O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc(C)c1S(=O)(=O)NC(=CNC(=O)c1cn(C)c2cc(CNc3ncc[nH]3)ccc2c1=O)C(=O)O.

What is the InChIKey of 2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]prop-2-enoic acid?

The InChIKey is XQVZXFSAODIDTR-OAERQHDQSA-N. The full InChI is InChI=1S/C69H106N14O30S3/c1-44-33-47(34-45(2)63(44)115(103,104)78-51(67(98)99)37-75-65(96)49-38-79(3)52-35-46(8-9-48(52)60(49)93)36-76-69-73-14-15-74-69)111-27-4-7-54(84)70-12-5-25-108-29-31-110-32-30-109-26-6-13-72-66(97)50(10-11-55(85)71-16-28-112-68-62(95)64(116(105,106)107)61(94)53(113-68)43-114(100,101)102)77-56(86)39-80-17-19-81(40-57(87)88)21-23-83(42-59(91)92)24-22-82(20-18-80)41-58(89)90/h8-9,14-15,33-35,37-38,50,53,61-62,64,68,78,94-95,100-102,105-107H,4-7,10-13,16-32,36,39-43H2,1-3H3,(H,70,84)(H,71,85)(H,72,97)(H,75,96)(H,77,86)(H,87,88)(H,89,90)(H,91,92)(H,98,99)(H2,73,74,76)/t50-,53?,61?,62?,64?,68?/m1/s1.

What are the key properties of 2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]prop-2-enoic acid?

2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]prop-2-enoic acid has a molecular weight of 1707.88 g/mol, XLogP of -1.52, 48 rotatable bonds, 20 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[3-[2-[2-[3-[[(2R)-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]prop-2-enoic acid is sourced from PubChem (CID 90913922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).