methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

C21H36N4O5S — CID 7049410

IUPACmethyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC2CCCCC2)CN1C(=O)CSC)C(C)C
InChIInChI=1S/C21H36N4O5S/c1-13(2)18(20(28)30-3)24-19(27)16-10-15(11-25(16)17(26)12-31-4)23-21(29)22-14-8-6-5-7-9-14/h13-16,18H,5-12H2,1-4H3,(H,24,27)(H2,22,23,29)/t15-,16-,18+/m0/s1
InChIKeyRTJQWWITIXUNFH-XYJFISCASA-N
MW456.61 g/mol
LogP1.26
Rot. Bonds8

About methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 7049410) has the molecular formula C21H36N4O5S and a molecular weight of 456.61 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
PubChem CID7049410
Molecular FormulaC21H36N4O5S
Molecular Weight456.61 g/mol
Exact Mass456.24
IUPAC Namemethyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC2CCCCC2)CN1C(=O)CSC)C(C)C
InChIInChI=1S/C21H36N4O5S/c1-13(2)18(20(28)30-3)24-19(27)16-10-15(11-25(16)17(26)12-31-4)23-21(29)22-14-8-6-5-7-9-14/h13-16,18H,5-12H2,1-4H3,(H,24,27)(H2,22,23,29)/t15-,16-,18+/m0/s1
InChIKeyRTJQWWITIXUNFH-XYJFISCASA-N
XLogP1.26
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (CID 7049410) is methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC2CCCCC2)CN1C(=O)CSC)C(C)C.
What is the InChIKey of methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is RTJQWWITIXUNFH-XYJFISCASA-N. The full InChI is InChI=1S/C21H36N4O5S/c1-13(2)18(20(28)30-3)24-19(27)16-10-15(11-25(16)17(26)12-31-4)23-21(29)22-14-8-6-5-7-9-14/h13-16,18H,5-12H2,1-4H3,(H,24,27)(H2,22,23,29)/t15-,16-,18+/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 456.61 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 7049410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).