N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide

C20H27N3O5 — CID 46240681

IUPACN-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1ccoc1)C(=O)NC1(C(=O)C(=O)NC2CC2)CCC1
InChIInChI=1S/C20H27N3O5/c1-19(2,3)14(22-16(25)12-7-10-28-11-12)17(26)23-20(8-4-9-20)15(24)18(27)21-13-5-6-13/h7,10-11,13-14H,4-6,8-9H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)/t14-/m1/s1
InChIKeyIRBXZCUUQTXDES-CQSZACIVSA-N
MW389.45 g/mol
LogP1.31
Rot. Bonds7

About N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide

N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide (PubChem CID 46240681) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide
PubChem CID46240681
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC NameN-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1ccoc1)C(=O)NC1(C(=O)C(=O)NC2CC2)CCC1
InChIInChI=1S/C20H27N3O5/c1-19(2,3)14(22-16(25)12-7-10-28-11-12)17(26)23-20(8-4-9-20)15(24)18(27)21-13-5-6-13/h7,10-11,13-14H,4-6,8-9H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)/t14-/m1/s1
InChIKeyIRBXZCUUQTXDES-CQSZACIVSA-N
XLogP1.31
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide (CID 46240681) is N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1ccoc1)C(=O)NC1(C(=O)C(=O)NC2CC2)CCC1.
What is the InChIKey of N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide?
The InChIKey is IRBXZCUUQTXDES-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-19(2,3)14(22-16(25)12-7-10-28-11-12)17(26)23-20(8-4-9-20)15(24)18(27)21-13-5-6-13/h7,10-11,13-14H,4-6,8-9H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)/t14-/m1/s1.
What are the key properties of N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide?
N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide has a molecular weight of 389.45 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]furan-3-carboxamide is sourced from PubChem (CID 46240681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).