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

C33H59N3O5Si — CID 142672354

IUPACtert-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
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@H](C(=O)N[C@@H](C)C(=O)NCc1ccccc1)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H59N3O5Si/c1-22(2)19-27(36-31(39)40-32(6,7)8)28(41-42(12,13)33(9,10)11)20-26(23(3)4)30(38)35-24(5)29(37)34-21-25-17-15-14-16-18-25/h14-18,22-24,26-28H,19-21H2,1-13H3,(H,34,37)(H,35,38)(H,36,39)/t24-,26-,27-,28-/m0/s1
InChIKeyQEGFGHJMUVFHSW-VNNZRSTGSA-N
MW605.94 g/mol
LogP6.80
Rot. Bonds14

About 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

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 (PubChem CID 142672354) has the molecular formula C33H59N3O5Si and a molecular weight of 605.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID142672354
Molecular FormulaC33H59N3O5Si
Molecular Weight605.94 g/mol
Exact Mass605.42
IUPAC Nametert-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
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@H](C(=O)N[C@@H](C)C(=O)NCc1ccccc1)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H59N3O5Si/c1-22(2)19-27(36-31(39)40-32(6,7)8)28(41-42(12,13)33(9,10)11)20-26(23(3)4)30(38)35-24(5)29(37)34-21-25-17-15-14-16-18-25/h14-18,22-24,26-28H,19-21H2,1-13H3,(H,34,37)(H,35,38)(H,36,39)/t24-,26-,27-,28-/m0/s1
InChIKeyQEGFGHJMUVFHSW-VNNZRSTGSA-N
XLogP6.80
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.94
LogP ≤ 56.80
H-Bond Donors ≤ 53
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-hydroxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672217
(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 88701729
(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
CID 70077778
tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
CID 167024032
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 19037435
tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 139979293
tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167178809
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid
CID 54130199
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@H](C(=O)N[C@@H](C)C(=O)NCc1ccccc1)C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is QEGFGHJMUVFHSW-VNNZRSTGSA-N. The full InChI is InChI=1S/C33H59N3O5Si/c1-22(2)19-27(36-31(39)40-32(6,7)8)28(41-42(12,13)33(9,10)11)20-26(23(3)4)30(38)35-24(5)29(37)34-21-25-17-15-14-16-18-25/h14-18,22-24,26-28H,19-21H2,1-13H3,(H,34,37)(H,35,38)(H,36,39)/t24-,26-,27-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 605.94 g/mol, XLogP of 6.80, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142672354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).