tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C37H56N4O6 — CID 46206065

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C37H56N4O6/c1-24(2)19-29(32(42)21-26(5)33(43)38-23-28-17-13-10-14-18-28)39-35(45)31(22-27-15-11-9-12-16-27)40-34(44)30(20-25(3)4)41-36(46)47-37(6,7)8/h9-18,24-26,29-32,42H,19-23H2,1-8H3,(H,38,43)(H,39,45)(H,40,44)(H,41,46)/t26-,29+,30+,31+,32+/m1/s1
InChIKeyZHBVMCTZNVZERT-LVKPSMPKSA-N
MW652.88 g/mol
LogP4.89
Rot. Bonds17

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 46206065) has the molecular formula C37H56N4O6 and a molecular weight of 652.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID46206065
Molecular FormulaC37H56N4O6
Molecular Weight652.88 g/mol
Exact Mass652.42
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C37H56N4O6/c1-24(2)19-29(32(42)21-26(5)33(43)38-23-28-17-13-10-14-18-28)39-35(45)31(22-27-15-11-9-12-16-27)40-34(44)30(20-25(3)4)41-36(46)47-37(6,7)8/h9-18,24-26,29-32,42H,19-23H2,1-8H3,(H,38,43)(H,39,45)(H,40,44)(H,41,46)/t26-,29+,30+,31+,32+/m1/s1
InChIKeyZHBVMCTZNVZERT-LVKPSMPKSA-N
XLogP4.89
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.88
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 46206393
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46206063
tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane
CID 142241106
tert-butyl N-[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743211
tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743989
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S)-1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10392353

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 46206065) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is ZHBVMCTZNVZERT-LVKPSMPKSA-N. The full InChI is InChI=1S/C37H56N4O6/c1-24(2)19-29(32(42)21-26(5)33(43)38-23-28-17-13-10-14-18-28)39-35(45)31(22-27-15-11-9-12-16-27)40-34(44)30(20-25(3)4)41-36(46)47-37(6,7)8/h9-18,24-26,29-32,42H,19-23H2,1-8H3,(H,38,43)(H,39,45)(H,40,44)(H,41,46)/t26-,29+,30+,31+,32+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 652.88 g/mol, XLogP of 4.89, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 46206065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).