tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate

C35H59N3O8 — CID 69144566

IUPACtert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate
SMILESCCCCNC(=O)C(C)CC(O)C(Cc1cccc(OCCCCCC(=O)OC(C)(C)C)c1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H59N3O8/c1-10-11-19-36-31(41)24(2)21-29(39)28(38-32(42)25(3)37-33(43)46-35(7,8)9)23-26-16-15-17-27(22-26)44-20-14-12-13-18-30(40)45-34(4,5)6/h15-17,22,24-25,28-29,39H,10-14,18-21,23H2,1-9H3,(H,36,41)(H,37,43)(H,38,42)/t24?,25-,28?,29?/m0/s1
InChIKeyWOPYCQZDWXCXGL-FOUKZCOPSA-N
MW649.87 g/mol
LogP5.21
Rot. Bonds19

About tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate

tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate (PubChem CID 69144566) has the molecular formula C35H59N3O8 and a molecular weight of 649.87 g/mol. Its IUPAC name is tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate
PubChem CID69144566
Molecular FormulaC35H59N3O8
Molecular Weight649.87 g/mol
Exact Mass649.43
IUPAC Nametert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate
SMILESCCCCNC(=O)C(C)CC(O)C(Cc1cccc(OCCCCCC(=O)OC(C)(C)C)c1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H59N3O8/c1-10-11-19-36-31(41)24(2)21-29(39)28(38-32(42)25(3)37-33(43)46-35(7,8)9)23-26-16-15-17-27(22-26)44-20-14-12-13-18-30(40)45-34(4,5)6/h15-17,22,24-25,28-29,39H,10-14,18-21,23H2,1-9H3,(H,36,41)(H,37,43)(H,38,42)/t24?,25-,28?,29?/m0/s1
InChIKeyWOPYCQZDWXCXGL-FOUKZCOPSA-N
XLogP5.21
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.87
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate with MolForge

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Related Compounds

tert-butyl 6-[3-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate
CID 11505612
5-[3-[(2S,3S,5S)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]pentanoic acid
CID 91170480
6-[3-[(2S,3S,5R)-2-[[(2S)-2-aminopropanoyl]amino]-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]phenoxy]hexanoic acid;2,2,2-trifluoroacetic acid
CID 171927311
tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11846303
(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914
tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 54407826
ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate
CID 164593056
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate
CID 11846136
tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 142658400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate?
The IUPAC name of tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate (CID 69144566) is tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate.
What is the SMILES notation for tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate?
The canonical SMILES for tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate is CCCCNC(=O)C(C)CC(O)C(Cc1cccc(OCCCCCC(=O)OC(C)(C)C)c1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate?
The InChIKey is WOPYCQZDWXCXGL-FOUKZCOPSA-N. The full InChI is InChI=1S/C35H59N3O8/c1-10-11-19-36-31(41)24(2)21-29(39)28(38-32(42)25(3)37-33(43)46-35(7,8)9)23-26-16-15-17-27(22-26)44-20-14-12-13-18-30(40)45-34(4,5)6/h15-17,22,24-25,28-29,39H,10-14,18-21,23H2,1-9H3,(H,36,41)(H,37,43)(H,38,42)/t24?,25-,28?,29?/m0/s1.
What are the key properties of tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate?
tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate has a molecular weight of 649.87 g/mol, XLogP of 5.21, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate is sourced from PubChem (CID 69144566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).