N-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide

C43H52N8O6 — CID 91555421

IUPACN-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
SMILESCCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(O)c1[nH]c(=O)oc1C)N1CCN(Cc2cccc(C)n2)C1=O
InChIInChI=1S/C43H52N8O6/c1-5-28(2)39(51-23-22-49(43(51)56)26-34-15-11-12-29(3)45-34)41(54)46-36(24-31-13-7-6-8-14-31)37(52)27-50(48-40(53)38-30(4)57-42(55)47-38)25-32-17-19-33(20-18-32)35-16-9-10-21-44-35/h6-21,28,36-37,39-40,48,52-53H,5,22-27H2,1-4H3,(H,46,54)(H,47,55)
InChIKeyXMAZVWZOBZPNQN-UHFFFAOYSA-N
MW776.94 g/mol
LogP4.48
Rot. Bonds18

About N-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide

N-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (PubChem CID 91555421) has the molecular formula C43H52N8O6 and a molecular weight of 776.94 g/mol. Its IUPAC name is N-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
PubChem CID91555421
Molecular FormulaC43H52N8O6
Molecular Weight776.94 g/mol
Exact Mass776.40
IUPAC NameN-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
SMILESCCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(O)c1[nH]c(=O)oc1C)N1CCN(Cc2cccc(C)n2)C1=O
InChIInChI=1S/C43H52N8O6/c1-5-28(2)39(51-23-22-49(43(51)56)26-34-15-11-12-29(3)45-34)41(54)46-36(24-31-13-7-6-8-14-31)37(52)27-50(48-40(53)38-30(4)57-42(55)47-38)25-32-17-19-33(20-18-32)35-16-9-10-21-44-35/h6-21,28,36-37,39-40,48,52-53H,5,22-27H2,1-4H3,(H,46,54)(H,47,55)
InChIKeyXMAZVWZOBZPNQN-UHFFFAOYSA-N
XLogP4.48
TPSA180.16 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.94
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?
The IUPAC name of N-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (CID 91555421) is N-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide.
What is the SMILES notation for N-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?
The canonical SMILES for N-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide is CCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(O)c1[nH]c(=O)oc1C)N1CCN(Cc2cccc(C)n2)C1=O.
What is the InChIKey of N-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?
The InChIKey is XMAZVWZOBZPNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N8O6/c1-5-28(2)39(51-23-22-49(43(51)56)26-34-15-11-12-29(3)45-34)41(54)46-36(24-31-13-7-6-8-14-31)37(52)27-50(48-40(53)38-30(4)57-42(55)47-38)25-32-17-19-33(20-18-32)35-16-9-10-21-44-35/h6-21,28,36-37,39-40,48,52-53H,5,22-27H2,1-4H3,(H,46,54)(H,47,55).
What are the key properties of N-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?
N-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide has a molecular weight of 776.94 g/mol, XLogP of 4.48, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-[[[hydroxy-(5-methyl-2-oxo-3H-1,3-oxazol-4-yl)methyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide is sourced from PubChem (CID 91555421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).