[3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid

C16H26N4O5S — CID 137478914

IUPAC[3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)N[C@H]1CSCCNC(=O)/C=C/[C@H](C)NC1=O
InChIInChI=1S/C16H26N4O5S/c1-9(2)13(20-16(24)25)15(23)19-11-8-26-7-6-17-12(21)5-4-10(3)18-14(11)22/h4-5,9-11,13,20H,6-8H2,1-3H3,(H,17,21)(H,18,22)(H,19,23)(H,24,25)/b5-4+/t10-,11-,13?/m0/s1
InChIKeyMESRFBKNGXWIHO-SBAJXKRPSA-N
MW386.47 g/mol
LogP-0.31
Rot. Bonds4

About [3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid

[3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid (PubChem CID 137478914) has the molecular formula C16H26N4O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is [3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid
PubChem CID137478914
Molecular FormulaC16H26N4O5S
Molecular Weight386.47 g/mol
Exact Mass386.16
IUPAC Name[3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)N[C@H]1CSCCNC(=O)/C=C/[C@H](C)NC1=O
InChIInChI=1S/C16H26N4O5S/c1-9(2)13(20-16(24)25)15(23)19-11-8-26-7-6-17-12(21)5-4-10(3)18-14(11)22/h4-5,9-11,13,20H,6-8H2,1-3H3,(H,17,21)(H,18,22)(H,19,23)(H,24,25)/b5-4+/t10-,11-,13?/m0/s1
InChIKeyMESRFBKNGXWIHO-SBAJXKRPSA-N
XLogP-0.31
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze [3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid (CID 137478914) is [3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid is CC(C)C(NC(=O)O)C(=O)N[C@H]1CSCCNC(=O)/C=C/[C@H](C)NC1=O.
What is the InChIKey of [3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid?
The InChIKey is MESRFBKNGXWIHO-SBAJXKRPSA-N. The full InChI is InChI=1S/C16H26N4O5S/c1-9(2)13(20-16(24)25)15(23)19-11-8-26-7-6-17-12(21)5-4-10(3)18-14(11)22/h4-5,9-11,13,20H,6-8H2,1-3H3,(H,17,21)(H,18,22)(H,19,23)(H,24,25)/b5-4+/t10-,11-,13?/m0/s1.
What are the key properties of [3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid?
[3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 386.47 g/mol, XLogP of -0.31, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 137478914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).