N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide

C40H49N9O6 — CID 58310171

IUPACN-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
SMILESCC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2cn3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc4)nc3o2)C1)C(C)C
InChIInChI=1S/C40H49N9O6/c1-22(2)35(43-24(5)51)38(53)48-14-6-8-31(48)28-16-27(17-41-28)33-20-47-19-30(45-40(47)55-33)26-12-10-25(11-13-26)29-18-42-37(44-29)32-9-7-15-49(32)39(54)36(23(3)4)46-34(52)21-50/h10-13,17-20,22-23,31-32,35-36,50H,6-9,14-16,21H2,1-5H3,(H,42,44)(H,43,51)(H,46,52)/t31?,32-,35-,36-/m0/s1
InChIKeyBBHHZYISTBGYIV-KPMNLTOXSA-N
MW751.89 g/mol
LogP4.12
Rot. Bonds12

About N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide

N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (PubChem CID 58310171) has the molecular formula C40H49N9O6 and a molecular weight of 751.89 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
PubChem CID58310171
Molecular FormulaC40H49N9O6
Molecular Weight751.89 g/mol
Exact Mass751.38
IUPAC NameN-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
SMILESCC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2cn3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc4)nc3o2)C1)C(C)C
InChIInChI=1S/C40H49N9O6/c1-22(2)35(43-24(5)51)38(53)48-14-6-8-31(48)28-16-27(17-41-28)33-20-47-19-30(45-40(47)55-33)26-12-10-25(11-13-26)29-18-42-37(44-29)32-9-7-15-49(32)39(54)36(23(3)4)46-34(52)21-50/h10-13,17-20,22-23,31-32,35-36,50H,6-9,14-16,21H2,1-5H3,(H,42,44)(H,43,51)(H,46,52)/t31?,32-,35-,36-/m0/s1
InChIKeyBBHHZYISTBGYIV-KPMNLTOXSA-N
XLogP4.12
TPSA190.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.89
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (CID 58310171) is N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide is CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2cn3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc4)nc3o2)C1)C(C)C.
What is the InChIKey of N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?
The InChIKey is BBHHZYISTBGYIV-KPMNLTOXSA-N. The full InChI is InChI=1S/C40H49N9O6/c1-22(2)35(43-24(5)51)38(53)48-14-6-8-31(48)28-16-27(17-41-28)33-20-47-19-30(45-40(47)55-33)26-12-10-25(11-13-26)29-18-42-37(44-29)32-9-7-15-49(32)39(54)36(23(3)4)46-34(52)21-50/h10-13,17-20,22-23,31-32,35-36,50H,6-9,14-16,21H2,1-5H3,(H,42,44)(H,43,51)(H,46,52)/t31?,32-,35-,36-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?
N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide has a molecular weight of 751.89 g/mol, XLogP of 4.12, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 58310171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).