(4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate

C20H32N5O6S- — CID 11882021

IUPAC(4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate
SMILESCSCC(=O)N1C[C@@H](NC(=O)NC2CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(N)=O
InChIInChI=1S/C20H33N5O6S/c1-32-11-16(26)25-10-13(23-20(31)22-12-5-3-2-4-6-12)9-15(25)19(30)24-14(18(21)29)7-8-17(27)28/h12-15H,2-11H2,1H3,(H2,21,29)(H,24,30)(H,27,28)(H2,22,23,31)/p-1/t13-,14-,15-/m0/s1
InChIKeyVYGZFXBRLWHHFJ-KKUMJFAQSA-M
MW470.57 g/mol
LogP-1.55
Rot. Bonds10

About (4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate

(4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate (PubChem CID 11882021) has the molecular formula C20H32N5O6S- and a molecular weight of 470.57 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate
PubChem CID11882021
Molecular FormulaC20H32N5O6S-
Molecular Weight470.57 g/mol
Exact Mass470.21
IUPAC Name(4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate
SMILESCSCC(=O)N1C[C@@H](NC(=O)NC2CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(N)=O
InChIInChI=1S/C20H33N5O6S/c1-32-11-16(26)25-10-13(23-20(31)22-12-5-3-2-4-6-12)9-15(25)19(30)24-14(18(21)29)7-8-17(27)28/h12-15H,2-11H2,1H3,(H2,21,29)(H,24,30)(H,27,28)(H2,22,23,31)/p-1/t13-,14-,15-/m0/s1
InChIKeyVYGZFXBRLWHHFJ-KKUMJFAQSA-M
XLogP-1.55
TPSA173.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate?
The IUPAC name of (4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate (CID 11882021) is (4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate.
What is the SMILES notation for (4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate?
The canonical SMILES for (4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate is CSCC(=O)N1C[C@@H](NC(=O)NC2CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(N)=O.
What is the InChIKey of (4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate?
The InChIKey is VYGZFXBRLWHHFJ-KKUMJFAQSA-M. The full InChI is InChI=1S/C20H33N5O6S/c1-32-11-16(26)25-10-13(23-20(31)22-12-5-3-2-4-6-12)9-15(25)19(30)24-14(18(21)29)7-8-17(27)28/h12-15H,2-11H2,1H3,(H2,21,29)(H,24,30)(H,27,28)(H2,22,23,31)/p-1/t13-,14-,15-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate?
(4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate has a molecular weight of 470.57 g/mol, XLogP of -1.55, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 11882021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).