(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[[[2-[2-[4-[(Z)-N-[2-[2-[[(2R,5R,6R)-2-benzyl-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]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethylamino]methyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]-methylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

C112H175N14O22PS3 — CID 172956030

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[[[2-[2-[4-[(Z)-N-[2-[2-[[(2R,5R,6R)-2-benzyl-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]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethylamino]methyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]-methylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[[[2-[2-[4-[(Z)-N-[2-[2-[[(2R,5R,6R)-2-benzyl-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]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethylamino]methyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]-methylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (PubChem CID 172956030) has the molecular formula C112H175N14O22PS3 and a molecular weight of 2196.88 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[[[2-[2-[4-[(Z)-N-[2-[2-[[(2R,5R,6R)-2-benzyl-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]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethylamino]methyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]-methylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[[[2-[2-[4-[(Z)-N-[2-[2-[[(2R,5R,6R)-2-benzyl-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]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethylamino]methyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]-methylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• PubChem CID: 172956030
• Molecular Formula: C112H175N14O22PS3
• Molecular Weight: 2196.88 g/mol
• Exact Mass: 2195.19
• IUPAC Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[[[2-[2-[4-[(Z)-N-[2-[2-[[(2R,5R,6R)-2-benzyl-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]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethylamino]methyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]-methylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• SMILES: 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)NCCOCCO/N=C(/C)c1ccc(OCCOCCNCP(=O)(N(C)CCOCCC(=O)Nc2cc(C[C@@H](CC(C)C(=O)O)NC(=O)c3csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](CC(=O)[C@@H]4CCCCN4C)[C@@H](C)CC)OC(C)=O)n3)ccc2O)N(C)CCSSc2ccccn2)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C112H175N14O22PS3/c1-24-76(9)89(68-97(130)92-36-30-32-49-121(92)17)111(137)124(20)94(74(5)6)69-100(148-81(14)127)109-118-91(71-150-109)108(135)116-86(62-78(11)112(138)139)64-83-39-44-95(128)90(65-83)117-101(132)45-53-143-56-51-122(18)149(140,123(19)52-61-151-152-102-38-29-31-46-114-102)72-113-47-54-144-57-59-146-87-42-40-84(41-43-87)80(13)119-147-60-58-145-55-48-115-107(134)85(63-82-34-27-26-28-35-82)66-96(129)79(12)106(142-23)93-37-33-50-126(93)103(133)70-99(141-22)105(77(10)25-2)125(21)110(136)88(73(3)4)67-98(131)104(75(7)8)120(15)16/h26-29,31,34-35,38-44,46,65,71,73-79,85-86,88-89,92-94,99-100,104-106,113,128H,24-25,30,32-33,36-37,45,47-64,66-70,72H2,1-23H3,(H,115,134)(H,116,135)(H,117,132)(H,138,139)/b119-80-/t76-,77-,78?,79-,85+,86+,88-,89+,92-,93-,94+,99+,100+,104-,105-,106+,149?/m0/s1
• InChIKey: UYVMAJIOHYRETJ-SHILUZKTSA-N
• XLogP: 15.19
• TPSA: 428.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 73
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2196.88
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[[[2-[2-[4-[(Z)-N-[2-[2-[[(2R,5R,6R)-2-benzyl-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]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethylamino]methyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]-methylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[[[2-[2-[4-[(Z)-N-[2-[2-[[(2R,5R,6R)-2-benzyl-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]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethylamino]methyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]-methylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (CID 172956030) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[[[2-[2-[4-[(Z)-N-[2-[2-[[(2R,5R,6R)-2-benzyl-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]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethylamino]methyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]-methylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

What is the SMILES notation for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[[[2-[2-[4-[(Z)-N-[2-[2-[[(2R,5R,6R)-2-benzyl-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]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethylamino]methyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]-methylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The canonical SMILES for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[[[2-[2-[4-[(Z)-N-[2-[2-[[(2R,5R,6R)-2-benzyl-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]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethylamino]methyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]-methylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid 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](Cc1ccccc1)C(=O)NCCOCCO/N=C(/C)c1ccc(OCCOCCNCP(=O)(N(C)CCOCCC(=O)Nc2cc(C[C@@H](CC(C)C(=O)O)NC(=O)c3csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](CC(=O)[C@@H]4CCCCN4C)[C@@H](C)CC)OC(C)=O)n3)ccc2O)N(C)CCSSc2ccccn2)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[[[2-[2-[4-[(Z)-N-[2-[2-[[(2R,5R,6R)-2-benzyl-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]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethylamino]methyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]-methylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The InChIKey is UYVMAJIOHYRETJ-SHILUZKTSA-N. The full InChI is InChI=1S/C112H175N14O22PS3/c1-24-76(9)89(68-97(130)92-36-30-32-49-121(92)17)111(137)124(20)94(74(5)6)69-100(148-81(14)127)109-118-91(71-150-109)108(135)116-86(62-78(11)112(138)139)64-83-39-44-95(128)90(65-83)117-101(132)45-53-143-56-51-122(18)149(140,123(19)52-61-151-152-102-38-29-31-46-114-102)72-113-47-54-144-57-59-146-87-42-40-84(41-43-87)80(13)119-147-60-58-145-55-48-115-107(134)85(63-82-34-27-26-28-35-82)66-96(129)79(12)106(142-23)93-37-33-50-126(93)103(133)70-99(141-22)105(77(10)25-2)125(21)110(136)88(73(3)4)67-98(131)104(75(7)8)120(15)16/h26-29,31,34-35,38-44,46,65,71,73-79,85-86,88-89,92-94,99-100,104-106,113,128H,24-25,30,32-33,36-37,45,47-64,66-70,72H2,1-23H3,(H,115,134)(H,116,135)(H,117,132)(H,138,139)/b119-80-/t76-,77-,78?,79-,85+,86+,88-,89+,92-,93-,94+,99+,100+,104-,105-,106+,149?/m0/s1.

What are the key properties of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[[[2-[2-[4-[(Z)-N-[2-[2-[[(2R,5R,6R)-2-benzyl-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]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethylamino]methyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]-methylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[[[2-[2-[4-[(Z)-N-[2-[2-[[(2R,5R,6R)-2-benzyl-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]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethylamino]methyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]-methylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid has a molecular weight of 2196.88 g/mol, XLogP of 15.19, 73 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[[[2-[2-[4-[(Z)-N-[2-[2-[[(2R,5R,6R)-2-benzyl-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]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethylamino]methyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]-methylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 172956030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).