1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide

C26H43N5O7S — CID 126634067

IUPAC1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)S(=O)(=O)CC1(NC(=O)NCC(=O)CN2CCCC2C(=O)NCC(=O)C(=O)NC2CC2)CCCCC1
InChIInChI=1S/C26H43N5O7S/c1-25(2,3)39(37,38)17-26(11-5-4-6-12-26)30-24(36)28-14-19(32)16-31-13-7-8-20(31)22(34)27-15-21(33)23(35)29-18-9-10-18/h18,20H,4-17H2,1-3H3,(H,27,34)(H,29,35)(H2,28,30,36)
InChIKeyKTYZLVYGECPYIE-UHFFFAOYSA-N
MW569.73 g/mol
LogP0.20
Rot. Bonds12

About 1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide

1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide (PubChem CID 126634067) has the molecular formula C26H43N5O7S and a molecular weight of 569.73 g/mol. Its IUPAC name is 1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
PubChem CID126634067
Molecular FormulaC26H43N5O7S
Molecular Weight569.73 g/mol
Exact Mass569.29
IUPAC Name1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)S(=O)(=O)CC1(NC(=O)NCC(=O)CN2CCCC2C(=O)NCC(=O)C(=O)NC2CC2)CCCCC1
InChIInChI=1S/C26H43N5O7S/c1-25(2,3)39(37,38)17-26(11-5-4-6-12-26)30-24(36)28-14-19(32)16-31-13-7-8-20(31)22(34)27-15-21(33)23(35)29-18-9-10-18/h18,20H,4-17H2,1-3H3,(H,27,34)(H,29,35)(H2,28,30,36)
InChIKeyKTYZLVYGECPYIE-UHFFFAOYSA-N
XLogP0.20
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide (CID 126634067) is 1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide is CC(C)(C)S(=O)(=O)CC1(NC(=O)NCC(=O)CN2CCCC2C(=O)NCC(=O)C(=O)NC2CC2)CCCCC1.
What is the InChIKey of 1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?
The InChIKey is KTYZLVYGECPYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5O7S/c1-25(2,3)39(37,38)17-26(11-5-4-6-12-26)30-24(36)28-14-19(32)16-31-13-7-8-20(31)22(34)27-15-21(33)23(35)29-18-9-10-18/h18,20H,4-17H2,1-3H3,(H,27,34)(H,29,35)(H2,28,30,36).
What are the key properties of 1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?
1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide has a molecular weight of 569.73 g/mol, XLogP of 0.20, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126634067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).