methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate

C18H30N4O5S — CID 7049408

IUPACmethyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
SMILESC=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](C(=O)OC)C(C)C)N(C(=O)CSC)C1
InChIInChI=1S/C18H30N4O5S/c1-6-7-19-18(26)20-12-8-13(22(9-12)14(23)10-28-5)16(24)21-15(11(2)3)17(25)27-4/h6,11-13,15H,1,7-10H2,2-5H3,(H,21,24)(H2,19,20,26)/t12-,13-,15+/m0/s1
InChIKeyNEDBUVVCXBSEMH-KCQAQPDRSA-N
MW414.53 g/mol
LogP0.12
Rot. Bonds9

About methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate

methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 7049408) has the molecular formula C18H30N4O5S and a molecular weight of 414.53 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
PubChem CID7049408
Molecular FormulaC18H30N4O5S
Molecular Weight414.53 g/mol
Exact Mass414.19
IUPAC Namemethyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
SMILESC=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](C(=O)OC)C(C)C)N(C(=O)CSC)C1
InChIInChI=1S/C18H30N4O5S/c1-6-7-19-18(26)20-12-8-13(22(9-12)14(23)10-28-5)16(24)21-15(11(2)3)17(25)27-4/h6,11-13,15H,1,7-10H2,2-5H3,(H,21,24)(H2,19,20,26)/t12-,13-,15+/m0/s1
InChIKeyNEDBUVVCXBSEMH-KCQAQPDRSA-N
XLogP0.12
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate (CID 7049408) is methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate is C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](C(=O)OC)C(C)C)N(C(=O)CSC)C1.
What is the InChIKey of methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is NEDBUVVCXBSEMH-KCQAQPDRSA-N. The full InChI is InChI=1S/C18H30N4O5S/c1-6-7-19-18(26)20-12-8-13(22(9-12)14(23)10-28-5)16(24)21-15(11(2)3)17(25)27-4/h6,11-13,15H,1,7-10H2,2-5H3,(H,21,24)(H2,19,20,26)/t12-,13-,15+/m0/s1.
What are the key properties of methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 414.53 g/mol, XLogP of 0.12, 9 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-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 7049408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).