[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C31H36N4O7 — CID 118958397

IUPAC[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)C1=O
InChIInChI=1S/C31H36N4O7/c1-18(2)26(33-29(39)40)27(37)32-23-11-12-24-22(15-23)13-14-31(24)28(38)35(30(41)42-31)17-25(36)34(19(3)21-9-10-21)16-20-7-5-4-6-8-20/h4-8,11-12,15,18-19,21,26,33H,9-10,13-14,16-17H2,1-3H3,(H,32,37)(H,39,40)/t19-,26?,31?/m0/s1
InChIKeyNKCJKWBORKIENT-OPKNZBLJSA-N
MW576.65 g/mol
LogP3.86
Rot. Bonds10

About [1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 118958397) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is [1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID118958397
Molecular FormulaC31H36N4O7
Molecular Weight576.65 g/mol
Exact Mass576.26
IUPAC Name[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)C1=O
InChIInChI=1S/C31H36N4O7/c1-18(2)26(33-29(39)40)27(37)32-23-11-12-24-22(15-23)13-14-31(24)28(38)35(30(41)42-31)17-25(36)34(19(3)21-9-10-21)16-20-7-5-4-6-8-20/h4-8,11-12,15,18-19,21,26,33H,9-10,13-14,16-17H2,1-3H3,(H,32,37)(H,39,40)/t19-,26?,31?/m0/s1
InChIKeyNKCJKWBORKIENT-OPKNZBLJSA-N
XLogP3.86
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 118958397) is [1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)C(NC(=O)O)C(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)C1=O.
What is the InChIKey of [1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is NKCJKWBORKIENT-OPKNZBLJSA-N. The full InChI is InChI=1S/C31H36N4O7/c1-18(2)26(33-29(39)40)27(37)32-23-11-12-24-22(15-23)13-14-31(24)28(38)35(30(41)42-31)17-25(36)34(19(3)21-9-10-21)16-20-7-5-4-6-8-20/h4-8,11-12,15,18-19,21,26,33H,9-10,13-14,16-17H2,1-3H3,(H,32,37)(H,39,40)/t19-,26?,31?/m0/s1.
What are the key properties of [1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 576.65 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 118958397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).