[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C43H67N3O9S — CID 58069449

IUPAC[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(C)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)CCCCCN2C(=O)CC(SC)C2=O)cc1)C(C)C
InChIInChI=1S/C43H67N3O9S/c1-12-29(6)40(36(54-10)22-30(7)47)44(8)41(51)34(27(2)3)24-35(49)39(28(4)5)45(9)43(53)55-26-32-19-17-31(18-20-32)23-33(48)16-14-13-15-21-46-38(50)25-37(56-11)42(46)52/h17-20,27-29,34,36-37,39-40H,12-16,21-26H2,1-11H3/t29-,34-,36+,37?,39-,40-/m0/s1
InChIKeyRVCSVXLSJSIKRR-YIICOLMGSA-N
MW802.09 g/mol
LogP6.54
Rot. Bonds25

About [4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 58069449) has the molecular formula C43H67N3O9S and a molecular weight of 802.09 g/mol. Its IUPAC name is [4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
PubChem CID58069449
Molecular FormulaC43H67N3O9S
Molecular Weight802.09 g/mol
Exact Mass801.46
IUPAC Name[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(C)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)CCCCCN2C(=O)CC(SC)C2=O)cc1)C(C)C
InChIInChI=1S/C43H67N3O9S/c1-12-29(6)40(36(54-10)22-30(7)47)44(8)41(51)34(27(2)3)24-35(49)39(28(4)5)45(9)43(53)55-26-32-19-17-31(18-20-32)23-33(48)16-14-13-15-21-46-38(50)25-37(56-11)42(46)52/h17-20,27-29,34,36-37,39-40H,12-16,21-26H2,1-11H3/t29-,34-,36+,37?,39-,40-/m0/s1
InChIKeyRVCSVXLSJSIKRR-YIICOLMGSA-N
XLogP6.54
TPSA147.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.09
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 58078478
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 58298143
[4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 59557317
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;bis([4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate)
CID 161433491
[4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 160835653
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 167608557
(2R,5R,6R)-6-[(2S)-1-acetylpyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(1R,2R,5S,6R)-1-[(2S)-1-acetylpyrrolidin-2-yl]-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenylhexan-3-one;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;bis([4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate)
CID 160736204
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide
CID 58078479
[4-[(3S)-3-[[(2S)-9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-5-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158755862
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide
CID 158086787
[4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 175627008
[4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 159125572

Frequently Asked Questions

What is the IUPAC name of [4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?
The IUPAC name of [4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (CID 58069449) is [4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.
What is the SMILES notation for [4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?
The canonical SMILES for [4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(C)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)CCCCCN2C(=O)CC(SC)C2=O)cc1)C(C)C.
What is the InChIKey of [4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?
The InChIKey is RVCSVXLSJSIKRR-YIICOLMGSA-N. The full InChI is InChI=1S/C43H67N3O9S/c1-12-29(6)40(36(54-10)22-30(7)47)44(8)41(51)34(27(2)3)24-35(49)39(28(4)5)45(9)43(53)55-26-32-19-17-31(18-20-32)23-33(48)16-14-13-15-21-46-38(50)25-37(56-11)42(46)52/h17-20,27-29,34,36-37,39-40H,12-16,21-26H2,1-11H3/t29-,34-,36+,37?,39-,40-/m0/s1.
What are the key properties of [4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?
[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate has a molecular weight of 802.09 g/mol, XLogP of 6.54, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58069449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).