(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

C18H31N5O3S — CID 130425774

IUPAC(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
SMILESC=C(NCC)N[C@@H](C)C(=O)N[C@H]1CS(=O)CCNC(=O)/C=C/[C@H](C)NC1=C
InChIInChI=1S/C18H31N5O3S/c1-6-19-15(5)22-14(4)18(25)23-16-11-27(26)10-9-20-17(24)8-7-12(2)21-13(16)3/h7-8,12,14,16,19,21-22H,3,5-6,9-11H2,1-2,4H3,(H,20,24)(H,23,25)/b8-7+/t12-,14-,16-,27?/m0/s1
InChIKeyQTTTUDVPOOMOAJ-ZXQGLMFISA-N
MW397.55 g/mol
LogP-0.54
Rot. Bonds6

About (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

(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 (PubChem CID 130425774) has the molecular formula C18H31N5O3S and a molecular weight of 397.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130425774
Molecular FormulaC18H31N5O3S
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC Name(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
SMILESC=C(NCC)N[C@@H](C)C(=O)N[C@H]1CS(=O)CCNC(=O)/C=C/[C@H](C)NC1=C
InChIInChI=1S/C18H31N5O3S/c1-6-19-15(5)22-14(4)18(25)23-16-11-27(26)10-9-20-17(24)8-7-12(2)21-13(16)3/h7-8,12,14,16,19,21-22H,3,5-6,9-11H2,1-2,4H3,(H,20,24)(H,23,25)/b8-7+/t12-,14-,16-,27?/m0/s1
InChIKeyQTTTUDVPOOMOAJ-ZXQGLMFISA-N
XLogP-0.54
TPSA111.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione
CID 75987468
[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
(2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide
CID 177261528
(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide
CID 6505323
(2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide
CID 10347431
2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide
CID 123979506
N-[1-(ethylamino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 43579241
(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide
CID 177261507
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
(2E,4Z)-N-[(2R,3R)-3-hydroxy-1-[[(3Z,5S,8R,10R)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-9-methyldeca-2,4-dienamide
CID 139589260
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
2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-N-ethylpropanamide
CID 42928312

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(NCC)N[C@@H](C)C(=O)N[C@H]1CS(=O)CCNC(=O)/C=C/[C@H](C)NC1=C.
What is the InChIKey of (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?
The InChIKey is QTTTUDVPOOMOAJ-ZXQGLMFISA-N. The full InChI is InChI=1S/C18H31N5O3S/c1-6-19-15(5)22-14(4)18(25)23-16-11-27(26)10-9-20-17(24)8-7-12(2)21-13(16)3/h7-8,12,14,16,19,21-22H,3,5-6,9-11H2,1-2,4H3,(H,20,24)(H,23,25)/b8-7+/t12-,14-,16-,27?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.55 g/mol, XLogP of -0.54, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130425774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).