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

C37H39N9O6S2 — CID 146037289

IUPACN-[[4-[2-imino-2-[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]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide
SMILES[H]/N=C(/C(=O)c1csc(CNC(=O)CC2=C(C3=N[C@@H](C)CC3)C(=O)NC23CC3)n1)c1nc(C(=O)CNC(=O)CC2=C(C3=N[C@@H](C)CC3)C(=O)NC23CC3)cs1
InChIInChI=1S/C37H39N9O6S2/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/h15-18,38H,3-14H2,1-2H3,(H,39,48)(H,40,49)(H,45,51)(H,46,52)/b38-31-/t17-,18-/m0/s1
InChIKeyNWUPXZAZUAPYEW-QFSMJNCTSA-N
MW769.91 g/mol
LogP2.71
Rot. Bonds14

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

N-[[4-[2-imino-2-[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]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide (PubChem CID 146037289) has the molecular formula C37H39N9O6S2 and a molecular weight of 769.91 g/mol. Its IUPAC name is N-[[4-[2-imino-2-[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]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide.

Molecular Properties

Compound NameN-[[4-[2-imino-2-[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]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide
PubChem CID146037289
Molecular FormulaC37H39N9O6S2
Molecular Weight769.91 g/mol
Exact Mass769.25
IUPAC NameN-[[4-[2-imino-2-[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]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide
SMILES[H]/N=C(/C(=O)c1csc(CNC(=O)CC2=C(C3=N[C@@H](C)CC3)C(=O)NC23CC3)n1)c1nc(C(=O)CNC(=O)CC2=C(C3=N[C@@H](C)CC3)C(=O)NC23CC3)cs1
InChIInChI=1S/C37H39N9O6S2/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/h15-18,38H,3-14H2,1-2H3,(H,39,48)(H,40,49)(H,45,51)(H,46,52)/b38-31-/t17-,18-/m0/s1
InChIKeyNWUPXZAZUAPYEW-QFSMJNCTSA-N
XLogP2.71
TPSA224.89 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.91
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-imino-2-[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]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide?
The IUPAC name of N-[[4-[2-imino-2-[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]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide (CID 146037289) is N-[[4-[2-imino-2-[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]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide.
What is the SMILES notation for N-[[4-[2-imino-2-[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]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide?
The canonical SMILES for N-[[4-[2-imino-2-[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]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide is [H]/N=C(/C(=O)c1csc(CNC(=O)CC2=C(C3=N[C@@H](C)CC3)C(=O)NC23CC3)n1)c1nc(C(=O)CNC(=O)CC2=C(C3=N[C@@H](C)CC3)C(=O)NC23CC3)cs1.
What is the InChIKey of N-[[4-[2-imino-2-[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]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide?
The InChIKey is NWUPXZAZUAPYEW-QFSMJNCTSA-N. The full InChI is InChI=1S/C37H39N9O6S2/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/h15-18,38H,3-14H2,1-2H3,(H,39,48)(H,40,49)(H,45,51)(H,46,52)/b38-31-/t17-,18-/m0/s1.
What are the key properties of N-[[4-[2-imino-2-[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]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide?
N-[[4-[2-imino-2-[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]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide has a molecular weight of 769.91 g/mol, XLogP of 2.71, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-imino-2-[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]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide is sourced from PubChem (CID 146037289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).