1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea

C18H34N4O6S2 — CID 25426255

IUPAC1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
SMILESC[C@]1(NC(=O)NCCCCCCNC(=O)N[C@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C18H34N4O6S2/c1-17(7-11-29(25,26)13-17)21-15(23)19-9-5-3-4-6-10-20-16(24)22-18(2)8-12-30(27,28)14-18/h3-14H2,1-2H3,(H2,19,21,23)(H2,20,22,24)/t17-,18+
InChIKeyKLMIISSILSOURX-HDICACEKSA-N
MW466.63 g/mol
LogP0.30
Rot. Bonds9

About 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea

1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea (PubChem CID 25426255) has the molecular formula C18H34N4O6S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
PubChem CID25426255
Molecular FormulaC18H34N4O6S2
Molecular Weight466.63 g/mol
Exact Mass466.19
IUPAC Name1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
SMILESC[C@]1(NC(=O)NCCCCCCNC(=O)N[C@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C18H34N4O6S2/c1-17(7-11-29(25,26)13-17)21-15(23)19-9-5-3-4-6-10-20-16(24)22-18(2)8-12-30(27,28)14-18/h3-14H2,1-2H3,(H2,19,21,23)(H2,20,22,24)/t17-,18+
InChIKeyKLMIISSILSOURX-HDICACEKSA-N
XLogP0.30
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea?
The IUPAC name of 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea (CID 25426255) is 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea.
What is the SMILES notation for 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea?
The canonical SMILES for 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea is C[C@]1(NC(=O)NCCCCCCNC(=O)N[C@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea?
The InChIKey is KLMIISSILSOURX-HDICACEKSA-N. The full InChI is InChI=1S/C18H34N4O6S2/c1-17(7-11-29(25,26)13-17)21-15(23)19-9-5-3-4-6-10-20-16(24)22-18(2)8-12-30(27,28)14-18/h3-14H2,1-2H3,(H2,19,21,23)(H2,20,22,24)/t17-,18+.
What are the key properties of 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea?
1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea has a molecular weight of 466.63 g/mol, XLogP of 0.30, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea is sourced from PubChem (CID 25426255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).