About 1-[4-[[(3S,6R)-6-[[4-[[[(2S,5R,6R)-2-(azidomethyl)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N-methylpyridin-1-ium-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S,5R,6R)-2-cyano-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1,3-thiazol-2-yl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide
1-[4-[[(3S,6R)-6-[[4-[[[(2S,5R,6R)-2-(azidomethyl)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N-methylpyridin-1-ium-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S,5R,6R)-2-cyano-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1,3-thiazol-2-yl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide (PubChem CID 162021012) has the molecular formula C272H443N48O49S+
and a molecular weight of 5201.89 g/mol. Its IUPAC name is 1-[4-[[(3S,6R)-6-[[4-[[[(2S,5R,6R)-2-(azidomethyl)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N-methylpyridin-1-ium-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S,5R,6R)-2-cyano-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1,3-thiazol-2-yl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide.
Frequently Asked Questions
What is the IUPAC name of 1-[4-[[(3S,6R)-6-[[4-[[[(2S,5R,6R)-2-(azidomethyl)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N-methylpyridin-1-ium-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S,5R,6R)-2-cyano-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1,3-thiazol-2-yl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-[[(3S,6R)-6-[[4-[[[(2S,5R,6R)-2-(azidomethyl)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N-methylpyridin-1-ium-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S,5R,6R)-2-cyano-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1,3-thiazol-2-yl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide (CID 162021012) is 1-[4-[[(3S,6R)-6-[[4-[[[(2S,5R,6R)-2-(azidomethyl)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N-methylpyridin-1-ium-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S,5R,6R)-2-cyano-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1,3-thiazol-2-yl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[(3S,6R)-6-[[4-[[[(2S,5R,6R)-2-(azidomethyl)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N-methylpyridin-1-ium-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S,5R,6R)-2-cyano-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1,3-thiazol-2-yl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[(3S,6R)-6-[[4-[[[(2S,5R,6R)-2-(azidomethyl)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N-methylpyridin-1-ium-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S,5R,6R)-2-cyano-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1,3-thiazol-2-yl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](C#N)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](CN=[N+]=[N-])C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)N2CCC(C(=O)NC)CC2C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC[n+]2ccc(C(=O)NC)cc2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCN2CCC(C(=O)NC)CC2C)C(C)C)cc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of 1-[4-[[(3S,6R)-6-[[4-[[[(2S,5R,6R)-2-(azidomethyl)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N-methylpyridin-1-ium-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S,5R,6R)-2-cyano-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1,3-thiazol-2-yl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide?
The InChIKey is YUTAMZCPDJUECW-ZLNROTSLSA-O. The full InChI is InChI=1S/C71H109N11O12.C68H112N12O12S.C67H111N13O13.C66H110N12O12/c1-16-47(8)64(80(13)70(91)62(45(4)5)78-69(90)63(46(6)7)79(11)12)58(93-14)42-60(86)82-36-21-26-55(82)65(94-15)48(9)56(83)41-53(39-49-23-18-17-19-24-49)67(88)75-43-50-28-30-54(31-29-50)76-68(89)52(25-20-34-74-71(72)92)40-57(84)61(44(2)3)77-59(85)27-22-35-81-37-32-51(33-38-81)66(87)73-10;1-17-43(8)60(78(14)67(89)58(41(4)5)76-65(88)59(42(6)7)77(12)13)54(91-15)38-56(84)80-32-19-22-51(80)61(92-16)45(10)52(81)37-50(66-71-30-34-93-66)64(87)73-39-46-24-26-49(27-25-46)74-63(86)47(21-18-29-72-68(69)90)36-53(82)57(40(2)3)75-55(83)23-20-31-79-33-28-48(35-44(79)9)62(85)70-11;1-17-42(8)61(78(14)66(90)50(39(2)3)35-54(83)60(41(6)7)77(12)13)55(92-15)36-58(86)80-30-19-21-51(80)62(93-16)44(10)52(81)34-48(38-73-76-69)64(88)72-37-45-22-24-49(25-23-45)74-65(89)46(20-18-29-71-67(68)91)33-53(82)59(40(4)5)75-56(84)26-27-57(85)79-31-28-47(32-43(79)9)63(87)70-11;1-17-42(8)59(76(14)65(87)57(40(4)5)74-64(86)58(41(6)7)75(12)13)53(89-15)36-55(82)78-31-19-22-50(78)60(90-16)44(10)51(79)35-48(37-67)62(84)71-38-45-24-26-49(27-25-45)72-63(85)46(21-18-29-70-66(68)88)34-52(80)56(39(2)3)73-54(81)23-20-30-77-32-28-47(33-43(77)9)61(83)69-11/h17-19,23-24,28-33,37-38,44-48,52-53,55,58,61-65H,16,20-22,25-27,34-36,39-43H2,1-15H3,(H7-,72,73,74,75,76,77,78,85,87,88,89,90,92);24-27,30,34,40-45,47-48,50-51,54,57-61H,17-23,28-29,31-33,35-39H2,1-16H3,(H,70,85)(H,73,87)(H,74,86)(H,75,83)(H,76,88)(H3,69,72,90);22-25,39-44,46-48,50-51,55,59-62H,17-21,26-38H2,1-16H3,(H,70,87)(H,72,88)(H,74,89)(H,75,84)(H3,68,71,91);24-27,39-44,46-48,50,53,56-60H,17-23,28-36,38H2,1-16H3,(H,69,83)(H,71,84)(H,72,85)(H,73,81)(H,74,86)(H3,68,70,88)/p+1/t47-,48-,52?,53+,55-,58+,61-,62-,63-,64-,65+;43-,44?,45-,47+,48?,50+,51-,54+,57-,58-,59-,60-,61+;42-,43?,44-,46+,47?,48-,50-,51-,55+,59-,60-,61-,62+;42-,43?,44-,46+,47?,48-,50-,53+,56-,57-,58-,59-,60+/m0000/s1.
What are the key properties of 1-[4-[[(3S,6R)-6-[[4-[[[(2S,5R,6R)-2-(azidomethyl)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N-methylpyridin-1-ium-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S,5R,6R)-2-cyano-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1,3-thiazol-2-yl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide?
1-[4-[[(3S,6R)-6-[[4-[[[(2S,5R,6R)-2-(azidomethyl)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N-methylpyridin-1-ium-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S,5R,6R)-2-cyano-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1,3-thiazol-2-yl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide has a molecular weight of 5201.89 g/mol, XLogP of 22.84, 157 rotatable bonds, 27 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,6R)-6-[[4-[[[(2S,5R,6R)-2-(azidomethyl)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N-methylpyridin-1-ium-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S,5R,6R)-2-cyano-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1,3-thiazol-2-yl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 162021012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).