methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate

C40H50BClIN3O9 — CID 57379506

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(I)c1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C40H50BClIN3O9/c1-24(34(47)45-32(36(49)51-9)20-26-15-16-33(30(43)19-26)52-23-25-13-11-10-12-14-25)44-35(48)31(46-37(50)53-38(2,3)4)21-27-17-28(22-29(42)18-27)41-54-39(5,6)40(7,8)55-41/h10-19,22,24,31-32H,20-21,23H2,1-9H3,(H,44,48)(H,45,47)(H,46,50)/t24-,31-,32-/m0/s1
InChIKeyQQNMSWFEJJKFCQ-WGFGNGDISA-N
MW890.02 g/mol
LogP5.66
Rot. Bonds14

About methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate (PubChem CID 57379506) has the molecular formula C40H50BClIN3O9 and a molecular weight of 890.02 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate
PubChem CID57379506
Molecular FormulaC40H50BClIN3O9
Molecular Weight890.02 g/mol
Exact Mass889.24
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(I)c1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C40H50BClIN3O9/c1-24(34(47)45-32(36(49)51-9)20-26-15-16-33(30(43)19-26)52-23-25-13-11-10-12-14-25)44-35(48)31(46-37(50)53-38(2,3)4)21-27-17-28(22-29(42)18-27)41-54-39(5,6)40(7,8)55-41/h10-19,22,24,31-32H,20-21,23H2,1-9H3,(H,44,48)(H,45,47)(H,46,50)/t24-,31-,32-/m0/s1
InChIKeyQQNMSWFEJJKFCQ-WGFGNGDISA-N
XLogP5.66
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.02
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 57379504
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 168880515
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 135347745
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
methyl 3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68727065
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
methyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 123802194
tert-butyl N-[(2S)-1-oxo-1-(propan-2-ylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 140898727
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate (CID 57379506) is methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(I)c1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate?
The InChIKey is QQNMSWFEJJKFCQ-WGFGNGDISA-N. The full InChI is InChI=1S/C40H50BClIN3O9/c1-24(34(47)45-32(36(49)51-9)20-26-15-16-33(30(43)19-26)52-23-25-13-11-10-12-14-25)44-35(48)31(46-37(50)53-38(2,3)4)21-27-17-28(22-29(42)18-27)41-54-39(5,6)40(7,8)55-41/h10-19,22,24,31-32H,20-21,23H2,1-9H3,(H,44,48)(H,45,47)(H,46,50)/t24-,31-,32-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate has a molecular weight of 890.02 g/mol, XLogP of 5.66, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 57379506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).