methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

C44H59N5O9 — CID 20842115

IUPACmethyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C44H59N5O9/c1-27(2)37(42(54)49-38(28(3)4)43(55)57-7)48-41(53)34(23-31-17-11-8-12-18-31)25-36(50)35(24-32-19-13-9-14-20-32)47-40(52)29(5)45-39(51)30(6)46-44(56)58-26-33-21-15-10-16-22-33/h8-22,27-30,34-38,50H,23-26H2,1-7H3,(H,45,51)(H,46,56)(H,47,52)(H,48,53)(H,49,54)/t29-,30-,34?,35?,36?,37?,38-/m0/s1
InChIKeyBOULRXFSMMLNQU-KWDNFSLQSA-N
MW801.98 g/mol
LogP3.60
Rot. Bonds21

About methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 20842115) has the molecular formula C44H59N5O9 and a molecular weight of 801.98 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID20842115
Molecular FormulaC44H59N5O9
Molecular Weight801.98 g/mol
Exact Mass801.43
IUPAC Namemethyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C44H59N5O9/c1-27(2)37(42(54)49-38(28(3)4)43(55)57-7)48-41(53)34(23-31-17-11-8-12-18-31)25-36(50)35(24-32-19-13-9-14-20-32)47-40(52)29(5)45-39(51)30(6)46-44(56)58-26-33-21-15-10-16-22-33/h8-22,27-30,34-38,50H,23-26H2,1-7H3,(H,45,51)(H,46,56)(H,47,52)(H,48,53)(H,49,54)/t29-,30-,34?,35?,36?,37?,38-/m0/s1
InChIKeyBOULRXFSMMLNQU-KWDNFSLQSA-N
XLogP3.60
TPSA201.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.98
LogP ≤ 53.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-[[4-hydroxy-2-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 21146691
benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 5480850
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-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 5481252
methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 46936917
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
(2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid
CID 70063372
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
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
tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (CID 20842115) is methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is BOULRXFSMMLNQU-KWDNFSLQSA-N. The full InChI is InChI=1S/C44H59N5O9/c1-27(2)37(42(54)49-38(28(3)4)43(55)57-7)48-41(53)34(23-31-17-11-8-12-18-31)25-36(50)35(24-32-19-13-9-14-20-32)47-40(52)29(5)45-39(51)30(6)46-44(56)58-26-33-21-15-10-16-22-33/h8-22,27-30,34-38,50H,23-26H2,1-7H3,(H,45,51)(H,46,56)(H,47,52)(H,48,53)(H,49,54)/t29-,30-,34?,35?,36?,37?,38-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 801.98 g/mol, XLogP of 3.60, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 20842115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).