methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate

C32H50N4O10 — CID 99694388

IUPACmethyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OC(=O)CNC(=O)OC(C)(C)C)cc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C32H50N4O10/c1-18(2)24(36-30(42)46-32(8,9)10)27(39)34-22(26(38)35-25(19(3)4)28(40)43-11)16-20-12-14-21(15-13-20)44-23(37)17-33-29(41)45-31(5,6)7/h12-15,18-19,22,24-25H,16-17H2,1-11H3,(H,33,41)(H,34,39)(H,35,38)(H,36,42)/t22-,24+,25+/m0/s1
InChIKeyIEUAHCFIAIJRCW-ICDZXHCJSA-N
MW650.77 g/mol
LogP3.01
Rot. Bonds13

About methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate

methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate (PubChem CID 99694388) has the molecular formula C32H50N4O10 and a molecular weight of 650.77 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate
PubChem CID99694388
Molecular FormulaC32H50N4O10
Molecular Weight650.77 g/mol
Exact Mass650.35
IUPAC Namemethyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OC(=O)CNC(=O)OC(C)(C)C)cc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C32H50N4O10/c1-18(2)24(36-30(42)46-32(8,9)10)27(39)34-22(26(38)35-25(19(3)4)28(40)43-11)16-20-12-14-21(15-13-20)44-23(37)17-33-29(41)45-31(5,6)7/h12-15,18-19,22,24-25H,16-17H2,1-11H3,(H,33,41)(H,34,39)(H,35,38)(H,36,42)/t22-,24+,25+/m0/s1
InChIKeyIEUAHCFIAIJRCW-ICDZXHCJSA-N
XLogP3.01
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.77
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate
CID 102386415
[(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate
CID 139990083
(2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate
CID 13476946
methyl (2S,3S)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 7032273
methyl (2R,3S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 124722994
methyl (2R,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 7073093
methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 7072710
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
(2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 118521129
(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid
CID 66847200
methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate
CID 95369699

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate (CID 99694388) is methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate is COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OC(=O)CNC(=O)OC(C)(C)C)cc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate?
The InChIKey is IEUAHCFIAIJRCW-ICDZXHCJSA-N. The full InChI is InChI=1S/C32H50N4O10/c1-18(2)24(36-30(42)46-32(8,9)10)27(39)34-22(26(38)35-25(19(3)4)28(40)43-11)16-20-12-14-21(15-13-20)44-23(37)17-33-29(41)45-31(5,6)7/h12-15,18-19,22,24-25H,16-17H2,1-11H3,(H,33,41)(H,34,39)(H,35,38)(H,36,42)/t22-,24+,25+/m0/s1.
What are the key properties of methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate?
methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate has a molecular weight of 650.77 g/mol, XLogP of 3.01, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate is sourced from PubChem (CID 99694388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).