methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate

C36H52N4O7 — CID 131714420

IUPACmethyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NCC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C36H52N4O7/c1-23(2)18-28(39-36(45)47-22-27-16-12-9-13-17-27)31(41)21-37-29(19-24(3)4)33(42)40-32(25(5)6)34(43)38-30(35(44)46-7)20-26-14-10-8-11-15-26/h8-17,23-25,28-30,32,37H,18-22H2,1-7H3,(H,38,43)(H,39,45)(H,40,42)/t28-,29-,30-,32-/m0/s1
InChIKeyLYKCABHPOKIXST-GKCWTWCASA-N
MW652.83 g/mol
LogP3.94
Rot. Bonds19

About methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate (PubChem CID 131714420) has the molecular formula C36H52N4O7 and a molecular weight of 652.83 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate
PubChem CID131714420
Molecular FormulaC36H52N4O7
Molecular Weight652.83 g/mol
Exact Mass652.38
IUPAC Namemethyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NCC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C36H52N4O7/c1-23(2)18-28(39-36(45)47-22-27-16-12-9-13-17-27)31(41)21-37-29(19-24(3)4)33(42)40-32(25(5)6)34(43)38-30(35(44)46-7)20-26-14-10-8-11-15-26/h8-17,23-25,28-30,32,37H,18-22H2,1-7H3,(H,38,43)(H,39,45)(H,40,42)/t28-,29-,30-,32-/m0/s1
InChIKeyLYKCABHPOKIXST-GKCWTWCASA-N
XLogP3.94
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.83
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 24777678
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71348774
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-methylpropanoylamino)propanoate
CID 10555280
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
methyl (2S)-4-methyl-2-[[(5S)-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
CID 11329162

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate (CID 131714420) is methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NCC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate?
The InChIKey is LYKCABHPOKIXST-GKCWTWCASA-N. The full InChI is InChI=1S/C36H52N4O7/c1-23(2)18-28(39-36(45)47-22-27-16-12-9-13-17-27)31(41)21-37-29(19-24(3)4)33(42)40-32(25(5)6)34(43)38-30(35(44)46-7)20-26-14-10-8-11-15-26/h8-17,23-25,28-30,32,37H,18-22H2,1-7H3,(H,38,43)(H,39,45)(H,40,42)/t28-,29-,30-,32-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate has a molecular weight of 652.83 g/mol, XLogP of 3.94, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 131714420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).