(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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

C69H110N14O28S3 — CID 59033698

About (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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

(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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 59033698) has the molecular formula C69H110N14O28S3 and a molecular weight of 1679.91 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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: (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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: 59033698
• Molecular Formula: C69H110N14O28S3
• Molecular Weight: 1679.91 g/mol
• Exact Mass: 1678.68
• IUPAC Name: (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC2OC(CS(O)(O)O)C(O)C(S(O)(O)O)C2O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)CC1
• InChI: InChI=1S/C69H110N14O28S3/c1-5-80-19-21-81(23-24-83(43-59(89)90)26-25-82(22-20-80)42-58(87)88)41-57(86)77-51(12-13-56(85)71-18-30-110-68-62(93)64(114(103,104)105)61(92)54(111-68)44-112(98,99)100)66(95)72-15-8-28-107-32-34-108-33-31-106-27-7-14-70-55(84)9-6-29-109-48-35-45(2)63(46(3)36-48)113(101,102)78-52(67(96)97)39-75-65(94)50-40-79(4)53-37-47(10-11-49(53)60(50)91)38-76-69-73-16-17-74-69/h10-11,16-17,35-37,40,51-52,54,61-62,64,68,78,92-93,98-100,103-105H,5-9,12-15,18-34,38-39,41-44H2,1-4H3,(H,70,84)(H,71,85)(H,72,95)(H,75,94)(H,77,86)(H,87,88)(H,89,90)(H,96,97)(H2,73,74,76)/t51-,52+,54?,61?,62?,64?,68?/m1/s1
• InChIKey: QEQQLFOATBIUQW-XHFFNJMOSA-N
• XLogP: -1.06
• TPSA: 596.46 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 32
• Rotatable Bonds: 48
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.91
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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 (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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 59033698) is (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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 (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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 (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC2OC(CS(O)(O)O)C(O)C(S(O)(O)O)C2O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)CC1.

What is the InChIKey of (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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 QEQQLFOATBIUQW-XHFFNJMOSA-N. The full InChI is InChI=1S/C69H110N14O28S3/c1-5-80-19-21-81(23-24-83(43-59(89)90)26-25-82(22-20-80)42-58(87)88)41-57(86)77-51(12-13-56(85)71-18-30-110-68-62(93)64(114(103,104)105)61(92)54(111-68)44-112(98,99)100)66(95)72-15-8-28-107-32-34-108-33-31-106-27-7-14-70-55(84)9-6-29-109-48-35-45(2)63(46(3)36-48)113(101,102)78-52(67(96)97)39-75-65(94)50-40-79(4)53-37-47(10-11-49(53)60(50)91)38-76-69-73-16-17-74-69/h10-11,16-17,35-37,40,51-52,54,61-62,64,68,78,92-93,98-100,103-105H,5-9,12-15,18-34,38-39,41-44H2,1-4H3,(H,70,84)(H,71,85)(H,72,95)(H,75,94)(H,77,86)(H,87,88)(H,89,90)(H,96,97)(H2,73,74,76)/t51-,52+,54?,61?,62?,64?,68?/m1/s1.

What are the key properties of (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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?

(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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 1679.91 g/mol, XLogP of -1.06, 48 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[3,5-dihydroxy-4-(trihydroxy-λ4-sulfanyl)-6-[(trihydroxy-λ4-sulfanyl)methyl]oxan-2-yl]oxyethylamino]-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 59033698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).