methyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C22H33N3O5 — CID 10812032

IUPACmethyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@H]1[C@H](O)CN
InChIInChI=1S/C22H33N3O5/c1-13(2)9-18(22(29)30-3)25-21(28)17(10-14-7-5-4-6-8-14)24-20(27)16-11-15(16)19(26)12-23/h4-8,13,15-19,26H,9-12,23H2,1-3H3,(H,24,27)(H,25,28)/t15-,16+,17+,18+,19-/m1/s1
InChIKeyKXDSGAXAVHHKJW-HVMFNXBNSA-N
MW419.52 g/mol
LogP0.37
Rot. Bonds11

About methyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 10812032) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID10812032
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@H]1[C@H](O)CN
InChIInChI=1S/C22H33N3O5/c1-13(2)9-18(22(29)30-3)25-21(28)17(10-14-7-5-4-6-8-14)24-20(27)16-11-15(16)19(26)12-23/h4-8,13,15-19,26H,9-12,23H2,1-3H3,(H,24,27)(H,25,28)/t15-,16+,17+,18+,19-/m1/s1
InChIKeyKXDSGAXAVHHKJW-HVMFNXBNSA-N
XLogP0.37
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050
methyl 4-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]pentanoate
CID 78971251
2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791265
ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 68817854
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
methyl (2S)-2-[[(2R)-2-[[ethyl(phenyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 92525609
methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 129012240
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 10812032) is methyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@H]1[C@H](O)CN.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is KXDSGAXAVHHKJW-HVMFNXBNSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-13(2)9-18(22(29)30-3)25-21(28)17(10-14-7-5-4-6-8-14)24-20(27)16-11-15(16)19(26)12-23/h4-8,13,15-19,26H,9-12,23H2,1-3H3,(H,24,27)(H,25,28)/t15-,16+,17+,18+,19-/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 419.52 g/mol, XLogP of 0.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10812032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).