(2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide

C35H59N5O8 — CID 66555198

IUPAC(2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide
SMILESCC[C@H](C)[C@@H]([C@H](O)CC(=O)NC[C@H]1O[C@H](C(=O)NCc2ccccc2)[C@@H](OC)[C@@H]1OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
InChIInChI=1S/C35H59N5O8/c1-11-22(6)29(40(8)35(45)28(21(4)5)39-33(43)27(36-7)20(2)3)24(41)17-26(42)37-19-25-30(46-9)31(47-10)32(48-25)34(44)38-18-23-15-13-12-14-16-23/h12-16,20-22,24-25,27-32,36,41H,11,17-19H2,1-10H3,(H,37,42)(H,38,44)(H,39,43)/t22-,24+,25+,27-,28-,29-,30+,31-,32-/m0/s1
InChIKeyNYCZKTYHQVGARM-KPSVMVCZSA-N
MW677.88 g/mol
LogP1.23
Rot. Bonds19

About (2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide

(2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide (PubChem CID 66555198) has the molecular formula C35H59N5O8 and a molecular weight of 677.88 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide
PubChem CID66555198
Molecular FormulaC35H59N5O8
Molecular Weight677.88 g/mol
Exact Mass677.44
IUPAC Name(2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide
SMILESCC[C@H](C)[C@@H]([C@H](O)CC(=O)NC[C@H]1O[C@H](C(=O)NCc2ccccc2)[C@@H](OC)[C@@H]1OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
InChIInChI=1S/C35H59N5O8/c1-11-22(6)29(40(8)35(45)28(21(4)5)39-33(43)27(36-7)20(2)3)24(41)17-26(42)37-19-25-30(46-9)31(47-10)32(48-25)34(44)38-18-23-15-13-12-14-16-23/h12-16,20-22,24-25,27-32,36,41H,11,17-19H2,1-10H3,(H,37,42)(H,38,44)(H,39,43)/t22-,24+,25+,27-,28-,29-,30+,31-,32-/m0/s1
InChIKeyNYCZKTYHQVGARM-KPSVMVCZSA-N
XLogP1.23
TPSA167.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.88
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide with MolForge

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Related Compounds

Grassystatin A
CID 44255320
Malevamide D
CID 636710
Grassystatin B
CID 44253976
Izenamide A
CID 132505928
[(2S)-2-hydroxy-3-phenylpropyl] (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
CID 9896863
Symplostatin 3
CID 10485195
Grassystatin C
CID 44253975
[(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
CID 10818833
Grassystatin D
CID 139589854
Izenamide B
CID 139590075
Grassystatin E
CID 145950897
Izenamide C
CID 132505929

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide (CID 66555198) is (2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide is CC[C@H](C)[C@@H]([C@H](O)CC(=O)NC[C@H]1O[C@H](C(=O)NCc2ccccc2)[C@@H](OC)[C@@H]1OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.
What is the InChIKey of (2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide?
The InChIKey is NYCZKTYHQVGARM-KPSVMVCZSA-N. The full InChI is InChI=1S/C35H59N5O8/c1-11-22(6)29(40(8)35(45)28(21(4)5)39-33(43)27(36-7)20(2)3)24(41)17-26(42)37-19-25-30(46-9)31(47-10)32(48-25)34(44)38-18-23-15-13-12-14-16-23/h12-16,20-22,24-25,27-32,36,41H,11,17-19H2,1-10H3,(H,37,42)(H,38,44)(H,39,43)/t22-,24+,25+,27-,28-,29-,30+,31-,32-/m0/s1.
What are the key properties of (2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide has a molecular weight of 677.88 g/mol, XLogP of 1.23, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide is sourced from PubChem (CID 66555198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).