(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

C28H47N5O5S — CID 70331222

IUPAC(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
SMILESCSCCC1(NC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C28H47N5O5S/c1-27(2,3)22(31-26(38)32-28(14-16-39-4)12-6-5-7-13-28)25(37)33-15-8-9-20(33)24(36)30-19(17-18-10-11-18)21(34)23(29)35/h18-20,22H,5-17H2,1-4H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t19?,20-,22+/m0/s1
InChIKeyMGRVCMHMYDDWSV-VDZZXDNDSA-N
MW565.78 g/mol
LogP2.49
Rot. Bonds12

About (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 70331222) has the molecular formula C28H47N5O5S and a molecular weight of 565.78 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID70331222
Molecular FormulaC28H47N5O5S
Molecular Weight565.78 g/mol
Exact Mass565.33
IUPAC Name(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
SMILESCSCCC1(NC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C28H47N5O5S/c1-27(2,3)22(31-26(38)32-28(14-16-39-4)12-6-5-7-13-28)25(37)33-15-8-9-20(33)24(36)30-19(17-18-10-11-18)21(34)23(29)35/h18-20,22H,5-17H2,1-4H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t19?,20-,22+/m0/s1
InChIKeyMGRVCMHMYDDWSV-VDZZXDNDSA-N
XLogP2.49
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.78
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (CID 70331222) is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is CSCCC1(NC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C(C)(C)C)CCCCC1.
What is the InChIKey of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MGRVCMHMYDDWSV-VDZZXDNDSA-N. The full InChI is InChI=1S/C28H47N5O5S/c1-27(2,3)22(31-26(38)32-28(14-16-39-4)12-6-5-7-13-28)25(37)33-15-8-9-20(33)24(36)30-19(17-18-10-11-18)21(34)23(29)35/h18-20,22H,5-17H2,1-4H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t19?,20-,22+/m0/s1.
What are the key properties of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 565.78 g/mol, XLogP of 2.49, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70331222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).