[(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium

C37H42N9O6S2+ — CID 146036903

IUPAC[(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium
SMILESC[C@H]1CCC(C2=C(CC(=O)NCC(=O)c3csc([C@@H]([NH3+])C(=O)c4csc(CNC(=O)CC5=C(C6=N[C@@H](C)CC6)C(=O)NC56CC6)n4)n3)C3(CC3)NC2=O)=N1
InChIInChI=1S/C37H41N9O6S2/c1-17-3-5-21(41-17)29-19(36(7-8-36)45-33(29)51)11-26(48)39-13-25(47)23-15-54-35(44-23)31(38)32(50)24-16-53-28(43-24)14-40-27(49)12-20-30(22-6-4-18(2)42-22)34(52)46-37(20)9-10-37/h15-18,31H,3-14,38H2,1-2H3,(H,39,48)(H,40,49)(H,45,51)(H,46,52)/p+1/t17-,18-,31-/m0/s1
InChIKeyJWSSANKUQQCBBA-UWGAKSRVSA-O
MW772.93 g/mol
LogP1.63
Rot. Bonds14

About [(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium

[(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium (PubChem CID 146036903) has the molecular formula C37H42N9O6S2+ and a molecular weight of 772.93 g/mol. Its IUPAC name is [(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium
PubChem CID146036903
Molecular FormulaC37H42N9O6S2+
Molecular Weight772.93 g/mol
Exact Mass772.27
IUPAC Name[(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium
SMILESC[C@H]1CCC(C2=C(CC(=O)NCC(=O)c3csc([C@@H]([NH3+])C(=O)c4csc(CNC(=O)CC5=C(C6=N[C@@H](C)CC6)C(=O)NC56CC6)n4)n3)C3(CC3)NC2=O)=N1
InChIInChI=1S/C37H41N9O6S2/c1-17-3-5-21(41-17)29-19(36(7-8-36)45-33(29)51)11-26(48)39-13-25(47)23-15-54-35(44-23)31(38)32(50)24-16-53-28(43-24)14-40-27(49)12-20-30(22-6-4-18(2)42-22)34(52)46-37(20)9-10-37/h15-18,31H,3-14,38H2,1-2H3,(H,39,48)(H,40,49)(H,45,51)(H,46,52)/p+1/t17-,18-,31-/m0/s1
InChIKeyJWSSANKUQQCBBA-UWGAKSRVSA-O
XLogP1.63
TPSA228.68 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.93
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium (CID 146036903) is [(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium is C[C@H]1CCC(C2=C(CC(=O)NCC(=O)c3csc([C@@H]([NH3+])C(=O)c4csc(CNC(=O)CC5=C(C6=N[C@@H](C)CC6)C(=O)NC56CC6)n4)n3)C3(CC3)NC2=O)=N1.
What is the InChIKey of [(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium?
The InChIKey is JWSSANKUQQCBBA-UWGAKSRVSA-O. The full InChI is InChI=1S/C37H41N9O6S2/c1-17-3-5-21(41-17)29-19(36(7-8-36)45-33(29)51)11-26(48)39-13-25(47)23-15-54-35(44-23)31(38)32(50)24-16-53-28(43-24)14-40-27(49)12-20-30(22-6-4-18(2)42-22)34(52)46-37(20)9-10-37/h15-18,31H,3-14,38H2,1-2H3,(H,39,48)(H,40,49)(H,45,51)(H,46,52)/p+1/t17-,18-,31-/m0/s1.
What are the key properties of [(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium?
[(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium has a molecular weight of 772.93 g/mol, XLogP of 1.63, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 146036903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).