(2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide

C118H190N18O21 — CID 129093745

IUPAC(2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide
SMILESCC[C@H](CCC(C)[C@H](NC(=O)N1CCN(C)C[C@H]1C)C(=O)N(C)[C@@H]([C@H](CC)CCC(C)[C@H](NC(=O)N1CCN(C(C)=O)C[C@@H]1C)C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)N(C)C(=O)[C@@H](Nc1ncccn1)C(C)C
InChIInChI=1S/C118H190N18O21/c1-25-75(6)104(95(152-19)66-98(141)134-56-37-47-92(134)107(155-22)80(11)110(144)121-89(71-137)63-84-41-31-28-32-42-84)128(16)114(148)102(125-118(151)133-62-60-131(83(14)140)70-79(133)10)76(7)50-53-88(27-3)106(97(154-21)68-100(143)136-58-39-49-94(136)109(157-24)82(13)112(146)123-91(73-139)65-86-45-35-30-36-46-86)130(18)115(149)103(126-117(150)132-61-59-127(15)69-78(132)9)77(8)51-52-87(26-2)105(129(17)113(147)101(74(4)5)124-116-119-54-40-55-120-116)96(153-20)67-99(142)135-57-38-48-93(135)108(156-23)81(12)111(145)122-90(72-138)64-85-43-33-29-34-44-85/h28-36,40-46,54-55,74-82,87-97,101-109,137-139H,25-27,37-39,47-53,56-73H2,1-24H3,(H,121,144)(H,122,145)(H,123,146)(H,125,151)(H,126,150)(H,119,120,124)/t75-,76?,77?,78+,79-,80+,81+,82+,87+,88+,89-,90-,91-,92-,93-,94-,95+,96+,97+,101-,102-,103-,104-,105-,106-,107+,108+,109+/m0/s1
InChIKeyURJMDVZKICAEGR-ZJPOTRIOSA-N
MW2196.92 g/mol
LogP8.97
Rot. Bonds61

About (2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide

(2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide (PubChem CID 129093745) has the molecular formula C118H190N18O21 and a molecular weight of 2196.92 g/mol. Its IUPAC name is (2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide
PubChem CID129093745
Molecular FormulaC118H190N18O21
Molecular Weight2196.92 g/mol
Exact Mass2195.44
IUPAC Name(2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide
SMILESCC[C@H](CCC(C)[C@H](NC(=O)N1CCN(C)C[C@H]1C)C(=O)N(C)[C@@H]([C@H](CC)CCC(C)[C@H](NC(=O)N1CCN(C(C)=O)C[C@@H]1C)C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)N(C)C(=O)[C@@H](Nc1ncccn1)C(C)C
InChIInChI=1S/C118H190N18O21/c1-25-75(6)104(95(152-19)66-98(141)134-56-37-47-92(134)107(155-22)80(11)110(144)121-89(71-137)63-84-41-31-28-32-42-84)128(16)114(148)102(125-118(151)133-62-60-131(83(14)140)70-79(133)10)76(7)50-53-88(27-3)106(97(154-21)68-100(143)136-58-39-49-94(136)109(157-24)82(13)112(146)123-91(73-139)65-86-45-35-30-36-46-86)130(18)115(149)103(126-117(150)132-61-59-127(15)69-78(132)9)77(8)51-52-87(26-2)105(129(17)113(147)101(74(4)5)124-116-119-54-40-55-120-116)96(153-20)67-99(142)135-57-38-48-93(135)108(156-23)81(12)111(145)122-90(72-138)64-85-43-33-29-34-44-85/h28-36,40-46,54-55,74-82,87-97,101-109,137-139H,25-27,37-39,47-53,56-73H2,1-24H3,(H,121,144)(H,122,145)(H,123,146)(H,125,151)(H,126,150)(H,119,120,124)/t75-,76?,77?,78+,79-,80+,81+,82+,87+,88+,89-,90-,91-,92-,93-,94-,95+,96+,97+,101-,102-,103-,104-,105-,106-,107+,108+,109+/m0/s1
InChIKeyURJMDVZKICAEGR-ZJPOTRIOSA-N
XLogP8.97
TPSA451.27 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds61
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002196.92
LogP ≤ 58.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Analyze (2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide (CID 129093745) is (2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide is CC[C@H](CCC(C)[C@H](NC(=O)N1CCN(C)C[C@H]1C)C(=O)N(C)[C@@H]([C@H](CC)CCC(C)[C@H](NC(=O)N1CCN(C(C)=O)C[C@@H]1C)C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)N(C)C(=O)[C@@H](Nc1ncccn1)C(C)C.
What is the InChIKey of (2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide?
The InChIKey is URJMDVZKICAEGR-ZJPOTRIOSA-N. The full InChI is InChI=1S/C118H190N18O21/c1-25-75(6)104(95(152-19)66-98(141)134-56-37-47-92(134)107(155-22)80(11)110(144)121-89(71-137)63-84-41-31-28-32-42-84)128(16)114(148)102(125-118(151)133-62-60-131(83(14)140)70-79(133)10)76(7)50-53-88(27-3)106(97(154-21)68-100(143)136-58-39-49-94(136)109(157-24)82(13)112(146)123-91(73-139)65-86-45-35-30-36-46-86)130(18)115(149)103(126-117(150)132-61-59-127(15)69-78(132)9)77(8)51-52-87(26-2)105(129(17)113(147)101(74(4)5)124-116-119-54-40-55-120-116)96(153-20)67-99(142)135-57-38-48-93(135)108(156-23)81(12)111(145)122-90(72-138)64-85-43-33-29-34-44-85/h28-36,40-46,54-55,74-82,87-97,101-109,137-139H,25-27,37-39,47-53,56-73H2,1-24H3,(H,121,144)(H,122,145)(H,123,146)(H,125,151)(H,126,150)(H,119,120,124)/t75-,76?,77?,78+,79-,80+,81+,82+,87+,88+,89-,90-,91-,92-,93-,94-,95+,96+,97+,101-,102-,103-,104-,105-,106-,107+,108+,109+/m0/s1.
What are the key properties of (2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide?
(2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide has a molecular weight of 2196.92 g/mol, XLogP of 8.97, 61 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S,6R,7S,8R)-1-[[(3R,4S,5R,9S)-9-[[(2S)-4-acetyl-2-methylpiperazine-1-carbonyl]amino]-5-ethyl-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-10-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methoxy-8-methyl-1,10-dioxodecan-4-yl]-methylamino]-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]-1,10-dioxodecan-2-yl]-2,4-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 129093745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).