(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

C17H29N5O6S2 — CID 11882013

IUPAC(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)N(C(=O)CSC)C1
InChIInChI=1S/C17H29N5O6S2/c1-4-6-19-17(26)20-11-8-13(22(9-11)14(23)10-29-2)16(25)21-12(15(18)24)5-7-30(3,27)28/h4,11-13H,1,5-10H2,2-3H3,(H2,18,24)(H,21,25)(H2,19,20,26)/t11-,12-,13-/m0/s1
InChIKeyJJGKDAPEUBFCFR-AVGNSLFASA-N
MW463.58 g/mol
LogP-1.79
Rot. Bonds11

About (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 11882013) has the molecular formula C17H29N5O6S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID11882013
Molecular FormulaC17H29N5O6S2
Molecular Weight463.58 g/mol
Exact Mass463.16
IUPAC Name(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)N(C(=O)CSC)C1
InChIInChI=1S/C17H29N5O6S2/c1-4-6-19-17(26)20-11-8-13(22(9-11)14(23)10-29-2)16(25)21-12(15(18)24)5-7-30(3,27)28/h4,11-13H,1,5-10H2,2-3H3,(H2,18,24)(H,21,25)(H2,19,20,26)/t11-,12-,13-/m0/s1
InChIKeyJJGKDAPEUBFCFR-AVGNSLFASA-N
XLogP-1.79
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (CID 11882013) is (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)N(C(=O)CSC)C1.
What is the InChIKey of (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is JJGKDAPEUBFCFR-AVGNSLFASA-N. The full InChI is InChI=1S/C17H29N5O6S2/c1-4-6-19-17(26)20-11-8-13(22(9-11)14(23)10-29-2)16(25)21-12(15(18)24)5-7-30(3,27)28/h4,11-13H,1,5-10H2,2-3H3,(H2,18,24)(H,21,25)(H2,19,20,26)/t11-,12-,13-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 463.58 g/mol, XLogP of -1.79, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11882013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).