11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione

C12H21N3O3S — CID 75987468

IUPAC11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione
SMILESCC(C)C1C=CC(=O)NCCS(=O)CC(N)C(=O)N1
InChIInChI=1S/C12H21N3O3S/c1-8(2)10-3-4-11(16)14-5-6-19(18)7-9(13)12(17)15-10/h3-4,8-10H,5-7,13H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyVHWIVGYPTITIPM-UHFFFAOYSA-N
MW287.39 g/mol
LogP-1.11
Rot. Bonds1

About 11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione

11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione (PubChem CID 75987468) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is 11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione.

Molecular Properties

Compound Name11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione
PubChem CID75987468
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione
SMILESCC(C)C1C=CC(=O)NCCS(=O)CC(N)C(=O)N1
InChIInChI=1S/C12H21N3O3S/c1-8(2)10-3-4-11(16)14-5-6-19(18)7-9(13)12(17)15-10/h3-4,8-10H,5-7,13H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyVHWIVGYPTITIPM-UHFFFAOYSA-N
XLogP-1.11
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3E,5S,8S,10S)-8-amino-10-hydroxy-5-propan-2-yl-1,6-diazacyclododec-3-ene-2,7-dione
CID 170368786
(6E,8S,11S,12E)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione
CID 89433162
(2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide
CID 70876952
1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea
CID 159210926
(2S)-2-[1-(ethylamino)ethenylamino]-N-[(6E,8S,11R)-8-methyl-10-methylidene-1,5-dioxo-1λ4-thia-4,9-diazacyclododec-6-en-11-yl]propanamide
CID 130425774
methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 75236505
2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 139585986
2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 162889312
(2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 132561077
2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 163062299
N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide
CID 122193074
N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-thiophen-3-ylpropan-2-yl]decanamide
CID 122193070

Frequently Asked Questions

What is the IUPAC name of 11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione?
The IUPAC name of 11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione (CID 75987468) is 11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione.
What is the SMILES notation for 11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione?
The canonical SMILES for 11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione is CC(C)C1C=CC(=O)NCCS(=O)CC(N)C(=O)N1.
What is the InChIKey of 11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione?
The InChIKey is VHWIVGYPTITIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-8(2)10-3-4-11(16)14-5-6-19(18)7-9(13)12(17)15-10/h3-4,8-10H,5-7,13H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of 11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione?
11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione has a molecular weight of 287.39 g/mol, XLogP of -1.11, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione is sourced from PubChem (CID 75987468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).