tert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate

C28H44N2O7 — CID 67719369

IUPACtert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate
SMILESCCC(C)[C@H](NC)C(=O)CC(O)(C(=O)OC(C)(C)C)C(=O)C(C)(O)C(=O)[C@H](C)N(C)Cc1ccccc1
InChIInChI=1S/C28H44N2O7/c1-10-18(2)22(29-8)21(31)16-28(36,25(34)37-26(4,5)6)24(33)27(7,35)23(32)19(3)30(9)17-20-14-12-11-13-15-20/h11-15,18-19,22,29,35-36H,10,16-17H2,1-9H3/t18?,19-,22-,27?,28?/m0/s1
InChIKeyLBVKNNRYMKXCEK-VGEWOKCLSA-N
MW520.67 g/mol
LogP2.06
Rot. Bonds14

About tert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate

tert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate (PubChem CID 67719369) has the molecular formula C28H44N2O7 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate.

Molecular Properties

Compound Nametert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate
PubChem CID67719369
Molecular FormulaC28H44N2O7
Molecular Weight520.67 g/mol
Exact Mass520.31
IUPAC Nametert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate
SMILESCCC(C)[C@H](NC)C(=O)CC(O)(C(=O)OC(C)(C)C)C(=O)C(C)(O)C(=O)[C@H](C)N(C)Cc1ccccc1
InChIInChI=1S/C28H44N2O7/c1-10-18(2)22(29-8)21(31)16-28(36,25(34)37-26(4,5)6)24(33)27(7,35)23(32)19(3)30(9)17-20-14-12-11-13-15-20/h11-15,18-19,22,29,35-36H,10,16-17H2,1-9H3/t18?,19-,22-,27?,28?/m0/s1
InChIKeyLBVKNNRYMKXCEK-VGEWOKCLSA-N
XLogP2.06
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid
CID 67719146
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575
tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate
CID 22862111
tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate
CID 130604556
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
tert-butyl N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111719598
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
(2S)-2-[benzyl(methyl)amino]-N-(2,6-difluorophenyl)propanamide
CID 9274676
tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate
CID 10927048
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate?
The IUPAC name of tert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate (CID 67719369) is tert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate.
What is the SMILES notation for tert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate?
The canonical SMILES for tert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate is CCC(C)[C@H](NC)C(=O)CC(O)(C(=O)OC(C)(C)C)C(=O)C(C)(O)C(=O)[C@H](C)N(C)Cc1ccccc1.
What is the InChIKey of tert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate?
The InChIKey is LBVKNNRYMKXCEK-VGEWOKCLSA-N. The full InChI is InChI=1S/C28H44N2O7/c1-10-18(2)22(29-8)21(31)16-28(36,25(34)37-26(4,5)6)24(33)27(7,35)23(32)19(3)30(9)17-20-14-12-11-13-15-20/h11-15,18-19,22,29,35-36H,10,16-17H2,1-9H3/t18?,19-,22-,27?,28?/m0/s1.
What are the key properties of tert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate?
tert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate has a molecular weight of 520.67 g/mol, XLogP of 2.06, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate is sourced from PubChem (CID 67719369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).