methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate

C34H53N7O11 — CID 131716233

IUPACmethyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H53N7O11/c1-20(2)15-24(30(46)37-17-28(44)50-7)39-27(43)16-36-31(47)25(19-51-18-22-11-9-8-10-12-22)41-32(48)23(13-14-26(35)42)40-29(45)21(3)38-33(49)52-34(4,5)6/h8-12,20-21,23-25H,13-19H2,1-7H3,(H2,35,42)(H,36,47)(H,37,46)(H,38,49)(H,39,43)(H,40,45)(H,41,48)/t21-,23-,24-,25-/m0/s1
InChIKeySPIRGAHRCSQSHF-LFBFJMOVSA-N
MW735.84 g/mol
LogP-0.71
Rot. Bonds21

About methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate

methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate (PubChem CID 131716233) has the molecular formula C34H53N7O11 and a molecular weight of 735.84 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate
PubChem CID131716233
Molecular FormulaC34H53N7O11
Molecular Weight735.84 g/mol
Exact Mass735.38
IUPAC Namemethyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H53N7O11/c1-20(2)15-24(30(46)37-17-28(44)50-7)39-27(43)16-36-31(47)25(19-51-18-22-11-9-8-10-12-22)41-32(48)23(13-14-26(35)42)40-29(45)21(3)38-33(49)52-34(4,5)6/h8-12,20-21,23-25H,13-19H2,1-7H3,(H2,35,42)(H,36,47)(H,37,46)(H,38,49)(H,39,43)(H,40,45)(H,41,48)/t21-,23-,24-,25-/m0/s1
InChIKeySPIRGAHRCSQSHF-LFBFJMOVSA-N
XLogP-0.71
TPSA262.45 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.84
LogP ≤ 5-0.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate
CID 99653741
methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]pentanoate
CID 96582604
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7302473
tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate
CID 15003920
methyl 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]acetate
CID 15480283
2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 175765677
methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315859
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315906
tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 10942266
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate (CID 131716233) is methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate?
The InChIKey is SPIRGAHRCSQSHF-LFBFJMOVSA-N. The full InChI is InChI=1S/C34H53N7O11/c1-20(2)15-24(30(46)37-17-28(44)50-7)39-27(43)16-36-31(47)25(19-51-18-22-11-9-8-10-12-22)41-32(48)23(13-14-26(35)42)40-29(45)21(3)38-33(49)52-34(4,5)6/h8-12,20-21,23-25H,13-19H2,1-7H3,(H2,35,42)(H,36,47)(H,37,46)(H,38,49)(H,39,43)(H,40,45)(H,41,48)/t21-,23-,24-,25-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate?
methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate has a molecular weight of 735.84 g/mol, XLogP of -0.71, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate is sourced from PubChem (CID 131716233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).