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

C35H50N4O8 — CID 57136925

IUPACmethyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(NC(=O)CC(C)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C35H50N4O8/c1-21(2)29(33(43)39-30(22(3)4)34(44)46-7)38-28(40)18-23(5)31(41)27(19-25-14-10-8-11-15-25)37-32(42)24(6)36-35(45)47-20-26-16-12-9-13-17-26/h8-17,21-24,27,29-31,41H,18-20H2,1-7H3,(H,36,45)(H,37,42)(H,38,40)(H,39,43)/t23?,24-,27-,29?,30?,31?/m0/s1
InChIKeyBFEVZQDHOYZPEC-CJXITXBESA-N
MW654.81 g/mol
LogP2.87
Rot. Bonds17

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

methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 57136925) has the molecular formula C35H50N4O8 and a molecular weight of 654.81 g/mol. Its IUPAC name is methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID57136925
Molecular FormulaC35H50N4O8
Molecular Weight654.81 g/mol
Exact Mass654.36
IUPAC Namemethyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(NC(=O)CC(C)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C35H50N4O8/c1-21(2)29(33(43)39-30(22(3)4)34(44)46-7)38-28(40)18-23(5)31(41)27(19-25-14-10-8-11-15-25)37-32(42)24(6)36-35(45)47-20-26-16-12-9-13-17-26/h8-17,21-24,27,29-31,41H,18-20H2,1-7H3,(H,36,45)(H,37,42)(H,38,40)(H,39,43)/t23?,24-,27-,29?,30?,31?/m0/s1
InChIKeyBFEVZQDHOYZPEC-CJXITXBESA-N
XLogP2.87
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.81
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)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
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
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
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
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 72734523
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 10577917
benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 129035635
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-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040
methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride
CID 159504165
3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid
CID 163018212

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of 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) is methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)C(NC(=O)CC(C)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C.
What is the InChIKey of methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is BFEVZQDHOYZPEC-CJXITXBESA-N. The full InChI is InChI=1S/C35H50N4O8/c1-21(2)29(33(43)39-30(22(3)4)34(44)46-7)38-28(40)18-23(5)31(41)27(19-25-14-10-8-11-15-25)37-32(42)24(6)36-35(45)47-20-26-16-12-9-13-17-26/h8-17,21-24,27,29-31,41H,18-20H2,1-7H3,(H,36,45)(H,37,42)(H,38,40)(H,39,43)/t23?,24-,27-,29?,30?,31?/m0/s1.
What are the key properties of methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 654.81 g/mol, XLogP of 2.87, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 57136925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).