tert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate

C22H41N3O7 — CID 166937128

IUPACtert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate
SMILESCCC(C)(C)N(C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C22H41N3O7/c1-12-22(8,9)25(19(29)32-21(5,6)7)16(26)14-13-15(17(27)24(10)30-11)23-18(28)31-20(2,3)4/h15H,12-14H2,1-11H3,(H,23,28)/t15-/m0/s1
InChIKeyZGLPSNIWRZLRLV-HNNXBMFYSA-N
MW459.58 g/mol
LogP3.63
Rot. Bonds8

About tert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate

tert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate (PubChem CID 166937128) has the molecular formula C22H41N3O7 and a molecular weight of 459.58 g/mol. Its IUPAC name is tert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate
PubChem CID166937128
Molecular FormulaC22H41N3O7
Molecular Weight459.58 g/mol
Exact Mass459.29
IUPAC Nametert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate
SMILESCCC(C)(C)N(C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C22H41N3O7/c1-12-22(8,9)25(19(29)32-21(5,6)7)16(26)14-13-15(17(27)24(10)30-11)23-18(28)31-20(2,3)4/h15H,12-14H2,1-11H3,(H,23,28)/t15-/m0/s1
InChIKeyZGLPSNIWRZLRLV-HNNXBMFYSA-N
XLogP3.63
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-methyl-1-oxohexan-2-yl]carbamate
CID 22942156
tert-butyl N-[(2S)-4-hydroxy-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate
CID 10858271
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 11244915
tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate
CID 85093744
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 161344823
methyl 5-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 85196754
tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate
CID 158354857
2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid
CID 166487527
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
tert-butyl (2R)-4-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 57382108
tert-butyl N-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 87494634
tert-butyl N-[1-[methoxy(methyl)amino]-2-methyl-1-oxopentan-3-yl]carbamate
CID 118024739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate (CID 166937128) is tert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate is CCC(C)(C)N(C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate?
The InChIKey is ZGLPSNIWRZLRLV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H41N3O7/c1-12-22(8,9)25(19(29)32-21(5,6)7)16(26)14-13-15(17(27)24(10)30-11)23-18(28)31-20(2,3)4/h15H,12-14H2,1-11H3,(H,23,28)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate?
tert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate has a molecular weight of 459.58 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate is sourced from PubChem (CID 166937128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).