methyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate

C21H33N5O5 — CID 7049400

IUPACmethyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC(C)C)CN1C(=O)c1cccn1C)C(C)C
InChIInChI=1S/C21H33N5O5/c1-12(2)17(20(29)31-6)24-18(27)16-10-14(23-21(30)22-13(3)4)11-26(16)19(28)15-8-7-9-25(15)5/h7-9,12-14,16-17H,10-11H2,1-6H3,(H,24,27)(H2,22,23,30)/t14-,16-,17+/m0/s1
InChIKeyDOFZNBHAAKNMJE-BHYGNILZSA-N
MW435.53 g/mol
LogP0.63
Rot. Bonds7

About methyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate

methyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 7049400) has the molecular formula C21H33N5O5 and a molecular weight of 435.53 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
PubChem CID7049400
Molecular FormulaC21H33N5O5
Molecular Weight435.53 g/mol
Exact Mass435.25
IUPAC Namemethyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC(C)C)CN1C(=O)c1cccn1C)C(C)C
InChIInChI=1S/C21H33N5O5/c1-12(2)17(20(29)31-6)24-18(27)16-10-14(23-21(30)22-13(3)4)11-26(16)19(28)15-8-7-9-25(15)5/h7-9,12-14,16-17H,10-11H2,1-6H3,(H,24,27)(H2,22,23,30)/t14-,16-,17+/m0/s1
InChIKeyDOFZNBHAAKNMJE-BHYGNILZSA-N
XLogP0.63
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate (CID 7049400) is methyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate is COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC(C)C)CN1C(=O)c1cccn1C)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is DOFZNBHAAKNMJE-BHYGNILZSA-N. The full InChI is InChI=1S/C21H33N5O5/c1-12(2)17(20(29)31-6)24-18(27)16-10-14(23-21(30)22-13(3)4)11-26(16)19(28)15-8-7-9-25(15)5/h7-9,12-14,16-17H,10-11H2,1-6H3,(H,24,27)(H2,22,23,30)/t14-,16-,17+/m0/s1.
What are the key properties of methyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
methyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 435.53 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 7049400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).