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

C25H41N5O7S — CID 71057810

IUPAC(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C(=O)NC1CC1
InChIInChI=1S/C25H41N5O7S/c1-16(2)20(28-24(35)29-25(15-38(3,36)37)11-5-4-6-12-25)23(34)30-13-7-8-18(30)21(32)26-14-19(31)22(33)27-17-9-10-17/h16-18,20H,4-15H2,1-3H3,(H,26,32)(H,27,33)(H2,28,29,35)/t18-,20-/m0/s1
InChIKeyGRIFICQDMDQQFR-ICSRJNTNSA-N
MW555.70 g/mol
LogP0.01
Rot. Bonds11

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

(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 71057810) has the molecular formula C25H41N5O7S and a molecular weight of 555.70 g/mol. Its IUPAC name is (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID71057810
Molecular FormulaC25H41N5O7S
Molecular Weight555.70 g/mol
Exact Mass555.27
IUPAC Name(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C(=O)NC1CC1
InChIInChI=1S/C25H41N5O7S/c1-16(2)20(28-24(35)29-25(15-38(3,36)37)11-5-4-6-12-25)23(34)30-13-7-8-18(30)21(32)26-14-19(31)22(33)27-17-9-10-17/h16-18,20H,4-15H2,1-3H3,(H,26,32)(H,27,33)(H2,28,29,35)/t18-,20-/m0/s1
InChIKeyGRIFICQDMDQQFR-ICSRJNTNSA-N
XLogP0.01
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 50.01
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)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (CID 71057810) is (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C(=O)NC1CC1.
What is the InChIKey of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is GRIFICQDMDQQFR-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H41N5O7S/c1-16(2)20(28-24(35)29-25(15-38(3,36)37)11-5-4-6-12-25)23(34)30-13-7-8-18(30)21(32)26-14-19(31)22(33)27-17-9-10-17/h16-18,20H,4-15H2,1-3H3,(H,26,32)(H,27,33)(H2,28,29,35)/t18-,20-/m0/s1.
What are the key properties of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 555.70 g/mol, XLogP of 0.01, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71057810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).