N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate

C33H58N3O5Si- — CID 57373655

IUPACN-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate
SMILESCC(C)C[C@@H]([C@H](C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)O[Si](C)(C)C(C)(C)C)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C33H59N3O5Si/c1-22(2)19-26(36(31(39)40)32(6,7)8)27(41-42(12,13)33(9,10)11)20-24(5)29(37)35-28(23(3)4)30(38)34-21-25-17-15-14-16-18-25/h14-18,22-24,26-28H,19-21H2,1-13H3,(H,34,38)(H,35,37)(H,39,40)/p-1/t24-,26+,27+,28+/m1/s1
InChIKeyGBAQVCHCDWEZIY-DALQOBCZSA-M
MW604.93 g/mol
LogP5.72
Rot. Bonds14

About N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate

N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate (PubChem CID 57373655) has the molecular formula C33H58N3O5Si- and a molecular weight of 604.93 g/mol. Its IUPAC name is N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate.

Molecular Properties

Compound NameN-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate
PubChem CID57373655
Molecular FormulaC33H58N3O5Si-
Molecular Weight604.93 g/mol
Exact Mass604.42
IUPAC NameN-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate
SMILESCC(C)C[C@@H]([C@H](C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)O[Si](C)(C)C(C)(C)C)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C33H59N3O5Si/c1-22(2)19-26(36(31(39)40)32(6,7)8)27(41-42(12,13)33(9,10)11)20-24(5)29(37)35-28(23(3)4)30(38)34-21-25-17-15-14-16-18-25/h14-18,22-24,26-28H,19-21H2,1-13H3,(H,34,38)(H,35,37)(H,39,40)/p-1/t24-,26+,27+,28+/m1/s1
InChIKeyGBAQVCHCDWEZIY-DALQOBCZSA-M
XLogP5.72
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.93
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672354
[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid
CID 53427567
tert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 142241129
(2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid
CID 70085517
(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
CID 88902404
N-benzyl-3-methyl-2-(methylamino)butanamide
CID 21365821
(2S)-N-benzyl-2-hydroxy-4-methylpentanamide
CID 10822877
2-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypentanoic acid
CID 174601955
(2S)-2-[acetyl(tert-butyl)amino]-N-benzylpropanamide
CID 70458040
(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
CID 70077778
(2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide
CID 11134977
N-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate
CID 57370669

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate?
The IUPAC name of N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate (CID 57373655) is N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate.
What is the SMILES notation for N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate?
The canonical SMILES for N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate is CC(C)C[C@@H]([C@H](C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)O[Si](C)(C)C(C)(C)C)N(C(=O)[O-])C(C)(C)C.
What is the InChIKey of N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate?
The InChIKey is GBAQVCHCDWEZIY-DALQOBCZSA-M. The full InChI is InChI=1S/C33H59N3O5Si/c1-22(2)19-26(36(31(39)40)32(6,7)8)27(41-42(12,13)33(9,10)11)20-24(5)29(37)35-28(23(3)4)30(38)34-21-25-17-15-14-16-18-25/h14-18,22-24,26-28H,19-21H2,1-13H3,(H,34,38)(H,35,37)(H,39,40)/p-1/t24-,26+,27+,28+/m1/s1.
What are the key properties of N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate?
N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate has a molecular weight of 604.93 g/mol, XLogP of 5.72, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate is sourced from PubChem (CID 57373655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).