methyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate

C30H32N2O5 — CID 5461332

IUPACmethyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H32N2O5/c1-30(28(34)31-25(27(33)36-2)18-21-12-6-3-7-13-21)19-24(30)26(23-16-10-5-11-17-23)32-29(35)37-20-22-14-8-4-9-15-22/h3-17,24-26H,18-20H2,1-2H3,(H,31,34)(H,32,35)/t24-,25+,26+,30+/m1/s1
InChIKeyBLQONRUDPRMAHL-MGLAESSXSA-N
MW500.60 g/mol
LogP4.58
Rot. Bonds10

About methyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate (PubChem CID 5461332) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate
PubChem CID5461332
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Namemethyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H32N2O5/c1-30(28(34)31-25(27(33)36-2)18-21-12-6-3-7-13-21)19-24(30)26(23-16-10-5-11-17-23)32-29(35)37-20-22-14-8-4-9-15-22/h3-17,24-26H,18-20H2,1-2H3,(H,31,34)(H,32,35)/t24-,25+,26+,30+/m1/s1
InChIKeyBLQONRUDPRMAHL-MGLAESSXSA-N
XLogP4.58
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-({2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl}(phenyl)methyl)carbamate
CID 56947089
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
benzyl (2S)-2-(2-{3-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetamido]-4-methylpentanamido]-2-oxohexanamido}acetamido)-2-phenylacetate
CID 23644905
benzyl N-[(R)-[(1S,2S)-2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl](phenyl)methyl]carbamate
CID 56947088
Benzyl [(diphenylacetyl)amino]acetate
CID 1100660
(S)-hexyl 2-(benzyloxycarbonylamino)-5-(2-(1-benzylpiperidin-4-yl)ethylamino)-5-oxopentanoate
CID 44550607
(4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate
CID 46881206
methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate
CID 59907274
(2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine ethyl ester
CID 460232
2-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]acetic acid
CID 13372169
((S)-1-{(S)-1-[(S)-1-Formyl-3-(trityl-carbamoyl)-propylcarbamoyl]-2-phenyl-ethylcarbamoyl}-3-methyl-butyl)-carbamic acid benzyl ester
CID 516015

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate (CID 5461332) is methyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate?
The InChIKey is BLQONRUDPRMAHL-MGLAESSXSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-30(28(34)31-25(27(33)36-2)18-21-12-6-3-7-13-21)19-24(30)26(23-16-10-5-11-17-23)32-29(35)37-20-22-14-8-4-9-15-22/h3-17,24-26H,18-20H2,1-2H3,(H,31,34)(H,32,35)/t24-,25+,26+,30+/m1/s1.
What are the key properties of methyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate has a molecular weight of 500.60 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 5461332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).