2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide

C31H41N9O4 — CID 138688738

IUPAC2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide
SMILESCc1cc(O)cc(C)c1CC(NC(=O)C(N)CCCn1ccnc1N)C(=O)NC(CCN)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C31H41N9O4/c1-19-15-22(41)16-20(2)23(19)18-26(37-28(42)24(33)9-6-13-40-14-12-35-31(40)34)29(43)36-25(10-11-32)30-38-27(39-44-30)17-21-7-4-3-5-8-21/h3-5,7-8,12,14-16,24-26,41H,6,9-11,13,17-18,32-33H2,1-2H3,(H2,34,35)(H,36,43)(H,37,42)
InChIKeyQISOQHLEDURIGV-UHFFFAOYSA-N
MW603.73 g/mol
LogP1.80
Rot. Bonds15

About 2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide

2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide (PubChem CID 138688738) has the molecular formula C31H41N9O4 and a molecular weight of 603.73 g/mol. Its IUPAC name is 2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide.

Molecular Properties

Compound Name2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide
PubChem CID138688738
Molecular FormulaC31H41N9O4
Molecular Weight603.73 g/mol
Exact Mass603.33
IUPAC Name2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide
SMILESCc1cc(O)cc(C)c1CC(NC(=O)C(N)CCCn1ccnc1N)C(=O)NC(CCN)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C31H41N9O4/c1-19-15-22(41)16-20(2)23(19)18-26(37-28(42)24(33)9-6-13-40-14-12-35-31(40)34)29(43)36-25(10-11-32)30-38-27(39-44-30)17-21-7-4-3-5-8-21/h3-5,7-8,12,14-16,24-26,41H,6,9-11,13,17-18,32-33H2,1-2H3,(H2,34,35)(H,36,43)(H,37,42)
InChIKeyQISOQHLEDURIGV-UHFFFAOYSA-N
XLogP1.80
TPSA213.23 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 51.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide?
The IUPAC name of 2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide (CID 138688738) is 2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide.
What is the SMILES notation for 2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide?
The canonical SMILES for 2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide is Cc1cc(O)cc(C)c1CC(NC(=O)C(N)CCCn1ccnc1N)C(=O)NC(CCN)c1nc(Cc2ccccc2)no1.
What is the InChIKey of 2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide?
The InChIKey is QISOQHLEDURIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9O4/c1-19-15-22(41)16-20(2)23(19)18-26(37-28(42)24(33)9-6-13-40-14-12-35-31(40)34)29(43)36-25(10-11-32)30-38-27(39-44-30)17-21-7-4-3-5-8-21/h3-5,7-8,12,14-16,24-26,41H,6,9-11,13,17-18,32-33H2,1-2H3,(H2,34,35)(H,36,43)(H,37,42).
What are the key properties of 2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide?
2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide has a molecular weight of 603.73 g/mol, XLogP of 1.80, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[[3-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(2-aminoimidazol-1-yl)pentanamide is sourced from PubChem (CID 138688738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).