(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide

C54H85N7O10 — CID 89428401

IUPAC(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@]1(C(=O)N2CCCCO2)C[C@@H]1c1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@H](C(C)C)N(C)CCCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C54H85N7O10/c1-12-37(6)48(58(9)47(36(4)5)52(67)55-51(66)46(35(2)3)57(8)28-18-13-14-19-29-60-43(62)26-27-44(60)63)42(69-10)33-45(64)59-30-22-25-41(59)49(70-11)38(7)50(65)56-54(53(68)61-31-20-21-32-71-61)34-40(54)39-23-16-15-17-24-39/h15-17,23-24,26-27,35-38,40-42,46-49H,12-14,18-22,25,28-34H2,1-11H3,(H,56,65)(H,55,66,67)/t37-,38+,40+,41-,42+,46-,47-,48-,49+,54-/m0/s1
InChIKeyYAEHDEFYLXRQBV-VSGJIZKJSA-N
MW992.31 g/mol
LogP5.09
Rot. Bonds27

About (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide

(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide (PubChem CID 89428401) has the molecular formula C54H85N7O10 and a molecular weight of 992.31 g/mol. Its IUPAC name is (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide
PubChem CID89428401
Molecular FormulaC54H85N7O10
Molecular Weight992.31 g/mol
Exact Mass991.64
IUPAC Name(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@]1(C(=O)N2CCCCO2)C[C@@H]1c1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@H](C(C)C)N(C)CCCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C54H85N7O10/c1-12-37(6)48(58(9)47(36(4)5)52(67)55-51(66)46(35(2)3)57(8)28-18-13-14-19-29-60-43(62)26-27-44(60)63)42(69-10)33-45(64)59-30-22-25-41(59)49(70-11)38(7)50(65)56-54(53(68)61-31-20-21-32-71-61)34-40(54)39-23-16-15-17-24-39/h15-17,23-24,26-27,35-38,40-42,46-49H,12-14,18-22,25,28-34H2,1-11H3,(H,56,65)(H,55,66,67)/t37-,38+,40+,41-,42+,46-,47-,48-,49+,54-/m0/s1
InChIKeyYAEHDEFYLXRQBV-VSGJIZKJSA-N
XLogP5.09
TPSA187.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.31
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide with MolForge

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Related Compounds

(2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide
CID 89157654
2-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 138691768
2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 123251895
(2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 86678379
(2,5-dioxopyrrolidin-1-yl) 5-[4-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyloxy]piperidin-1-yl]-5-oxopentanoate
CID 89428279
(2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid
CID 89428307
(2S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 86678353
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 89428083
(2S,5S)-5-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-4-[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 159725881
2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 123830155
(2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-benzylsulfonyl-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide
CID 89428151
2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[[3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 123817474

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide (CID 89428401) is (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@]1(C(=O)N2CCCCO2)C[C@@H]1c1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@H](C(C)C)N(C)CCCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide?
The InChIKey is YAEHDEFYLXRQBV-VSGJIZKJSA-N. The full InChI is InChI=1S/C54H85N7O10/c1-12-37(6)48(58(9)47(36(4)5)52(67)55-51(66)46(35(2)3)57(8)28-18-13-14-19-29-60-43(62)26-27-44(60)63)42(69-10)33-45(64)59-30-22-25-41(59)49(70-11)38(7)50(65)56-54(53(68)61-31-20-21-32-71-61)34-40(54)39-23-16-15-17-24-39/h15-17,23-24,26-27,35-38,40-42,46-49H,12-14,18-22,25,28-34H2,1-11H3,(H,56,65)(H,55,66,67)/t37-,38+,40+,41-,42+,46-,47-,48-,49+,54-/m0/s1.
What are the key properties of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide?
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide has a molecular weight of 992.31 g/mol, XLogP of 5.09, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide is sourced from PubChem (CID 89428401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).