(2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide

C25H43N5O7S — CID 71057831

IUPAC(2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C
InChIInChI=1S/C25H43N5O7S/c1-6-26-21(33)18(31)15-27-20(32)17-11-10-14-30(17)22(34)19(24(2,3)4)28-23(35)29-25(16-38(5,36)37)12-8-7-9-13-25/h17,19H,6-16H2,1-5H3,(H,26,33)(H,27,32)(H2,28,29,35)/t17-,19+/m0/s1
InChIKeyUVYQNZHKSBTXMA-PKOBYXMFSA-N
MW557.71 g/mol
LogP0.26
Rot. Bonds10

About (2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide (PubChem CID 71057831) has the molecular formula C25H43N5O7S and a molecular weight of 557.71 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
PubChem CID71057831
Molecular FormulaC25H43N5O7S
Molecular Weight557.71 g/mol
Exact Mass557.29
IUPAC Name(2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C
InChIInChI=1S/C25H43N5O7S/c1-6-26-21(33)18(31)15-27-20(32)17-11-10-14-30(17)22(34)19(24(2,3)4)28-23(35)29-25(16-38(5,36)37)12-8-7-9-13-25/h17,19H,6-16H2,1-5H3,(H,26,33)(H,27,32)(H2,28,29,35)/t17-,19+/m0/s1
InChIKeyUVYQNZHKSBTXMA-PKOBYXMFSA-N
XLogP0.26
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.71
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide (CID 71057831) is (2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide is CCNC(=O)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?
The InChIKey is UVYQNZHKSBTXMA-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H43N5O7S/c1-6-26-21(33)18(31)15-27-20(32)17-11-10-14-30(17)22(34)19(24(2,3)4)28-23(35)29-25(16-38(5,36)37)12-8-7-9-13-25/h17,19H,6-16H2,1-5H3,(H,26,33)(H,27,32)(H2,28,29,35)/t17-,19+/m0/s1.
What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide has a molecular weight of 557.71 g/mol, XLogP of 0.26, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71057831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).