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

C41H61N5O9 — CID 5480857

IUPACmethyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-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@@H](NC(=O)C(CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C41H61N5O9/c1-24(2)20-31(38(50)45-34(25(3)4)39(51)46-35(26(5)6)40(52)54-9)22-33(47)32(21-29-16-12-10-13-17-29)44-37(49)27(7)42-36(48)28(8)43-41(53)55-23-30-18-14-11-15-19-30/h10-19,24-28,31-35,47H,20-23H2,1-9H3,(H,42,48)(H,43,53)(H,44,49)(H,45,50)(H,46,51)/t27-,28-,31?,32-,33-,34-,35-/m0/s1
InChIKeyMLGIRVRCUGJSDP-FLSFTICSSA-N
MW767.97 g/mol
LogP3.40
Rot. Bonds21

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

methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 5480857) has the molecular formula C41H61N5O9 and a molecular weight of 767.97 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-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-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID5480857
Molecular FormulaC41H61N5O9
Molecular Weight767.97 g/mol
Exact Mass767.45
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-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@@H](NC(=O)C(CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C41H61N5O9/c1-24(2)20-31(38(50)45-34(25(3)4)39(51)46-35(26(5)6)40(52)54-9)22-33(47)32(21-29-16-12-10-13-17-29)44-37(49)27(7)42-36(48)28(8)43-41(53)55-23-30-18-14-11-15-19-30/h10-19,24-28,31-35,47H,20-23H2,1-9H3,(H,42,48)(H,43,53)(H,44,49)(H,45,50)(H,46,51)/t27-,28-,31?,32-,33-,34-,35-/m0/s1
InChIKeyMLGIRVRCUGJSDP-FLSFTICSSA-N
XLogP3.40
TPSA201.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.97
LogP ≤ 53.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-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

benzyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 72290
L-685,458
CID 5479543
N2-((Phenylmethoxy)carbonyl)-L-asparaginyl-(alphaS,betaS)-beta-amino-alpha-hydroxybenzenebutanoyl-N-(1,1-dimethylethyl)-L-prolinamide
CID 65004
Benzyloxycarbonyl-L-phenylalanine
CID 70878
tert-butyl N-[(1S,2S,4R)-5-[[(1S)-4-amino-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate
CID 468045
(5(S)-(t-Butyloxycarbonylamino)-4(S)-hydroxy-6-phenyl-2(R)-(3-phenylprop-2-en-1-yl)hexanoyl)-L-leucyl-L-phenylalaninamide
CID 5327463
L 682679
CID 5464378
Wehi-842
CID 85470898
Skf 107457
CID 444196
Tl-3-093
CID 444425
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
Z-Phe-Leu-OH
CID 7272330

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-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-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (CID 5480857) is methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-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-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-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-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-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@@H](NC(=O)C(CC(C)C)C[C@H](O)[C@H](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-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is MLGIRVRCUGJSDP-FLSFTICSSA-N. The full InChI is InChI=1S/C41H61N5O9/c1-24(2)20-31(38(50)45-34(25(3)4)39(51)46-35(26(5)6)40(52)54-9)22-33(47)32(21-29-16-12-10-13-17-29)44-37(49)27(7)42-36(48)28(8)43-41(53)55-23-30-18-14-11-15-19-30/h10-19,24-28,31-35,47H,20-23H2,1-9H3,(H,42,48)(H,43,53)(H,44,49)(H,45,50)(H,46,51)/t27-,28-,31?,32-,33-,34-,35-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 767.97 g/mol, XLogP of 3.40, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 5480857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).