benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C36H53N5O8 — CID 70354741

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(CO)[C@H](NC(=O)CCCC(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C36H53N5O8/c1-23(2)30(21-43)40-35(47)32(24(3)20-42)41-31(44)18-12-17-29(19-27-13-8-6-9-14-27)39-34(46)25(4)37-33(45)26(5)38-36(48)49-22-28-15-10-7-11-16-28/h6-11,13-16,23-26,29-30,32,42-43H,12,17-22H2,1-5H3,(H,37,45)(H,38,48)(H,39,46)(H,40,47)(H,41,44)/t24?,25-,26-,29?,30+,32-/m0/s1
InChIKeyMIYXTJHXYGNQEN-LURPSFKJSA-N
MW683.85 g/mol
LogP1.95
Rot. Bonds20

About benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 70354741) has the molecular formula C36H53N5O8 and a molecular weight of 683.85 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID70354741
Molecular FormulaC36H53N5O8
Molecular Weight683.85 g/mol
Exact Mass683.39
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(CO)[C@H](NC(=O)CCCC(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C36H53N5O8/c1-23(2)30(21-43)40-35(47)32(24(3)20-42)41-31(44)18-12-17-29(19-27-13-8-6-9-14-27)39-34(46)25(4)37-33(45)26(5)38-36(48)49-22-28-15-10-7-11-16-28/h6-11,13-16,23-26,29-30,32,42-43H,12,17-22H2,1-5H3,(H,37,45)(H,38,48)(H,39,46)(H,40,47)(H,41,44)/t24?,25-,26-,29?,30+,32-/m0/s1
InChIKeyMIYXTJHXYGNQEN-LURPSFKJSA-N
XLogP1.95
TPSA195.19 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 51.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 173251029
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 70055940
methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate
CID 70055770
methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 57136925
benzyl N-[(2S)-1-[[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15514013
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
benzyl N-[(2S)-1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 143504523
benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 20832593
benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate
CID 57085302
[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 66747953
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 12968114

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 70354741) is benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(CO)[C@H](NC(=O)CCCC(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is MIYXTJHXYGNQEN-LURPSFKJSA-N. The full InChI is InChI=1S/C36H53N5O8/c1-23(2)30(21-43)40-35(47)32(24(3)20-42)41-31(44)18-12-17-29(19-27-13-8-6-9-14-27)39-34(46)25(4)37-33(45)26(5)38-36(48)49-22-28-15-10-7-11-16-28/h6-11,13-16,23-26,29-30,32,42-43H,12,17-22H2,1-5H3,(H,37,45)(H,38,48)(H,39,46)(H,40,47)(H,41,44)/t24?,25-,26-,29?,30+,32-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 683.85 g/mol, XLogP of 1.95, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70354741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).