(3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide

C36H53N9O4 — CID 168720602

IUPAC(3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide
SMILESCc1cc(O)cc(C)c1C[C@H](C(=O)N[C@H](CCCN)c1nc(CC23CC4CC(CC(C4)C2)C3)no1)C(N)(CCCn1ccnc1N)C(N)=O
InChIInChI=1S/C36H53N9O4/c1-21-11-26(46)12-22(2)27(21)16-28(36(40,33(38)48)6-4-9-45-10-8-41-34(45)39)31(47)42-29(5-3-7-37)32-43-30(44-49-32)20-35-17-23-13-24(18-35)15-25(14-23)19-35/h8,10-12,23-25,28-29,46H,3-7,9,13-20,37,40H2,1-2H3,(H2,38,48)(H2,39,41)(H,42,47)/t23?,24?,25?,28-,29-,35?,36?/m1/s1
InChIKeyMGOZPQNWMYAVAL-IKWVRDROSA-N
MW675.88 g/mol
LogP3.35
Rot. Bonds16

About (3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide

(3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide (PubChem CID 168720602) has the molecular formula C36H53N9O4 and a molecular weight of 675.88 g/mol. Its IUPAC name is (3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide.

Molecular Properties

Compound Name(3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide
PubChem CID168720602
Molecular FormulaC36H53N9O4
Molecular Weight675.88 g/mol
Exact Mass675.42
IUPAC Name(3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide
SMILESCc1cc(O)cc(C)c1C[C@H](C(=O)N[C@H](CCCN)c1nc(CC23CC4CC(CC(C4)C2)C3)no1)C(N)(CCCn1ccnc1N)C(N)=O
InChIInChI=1S/C36H53N9O4/c1-21-11-26(46)12-22(2)27(21)16-28(36(40,33(38)48)6-4-9-45-10-8-41-34(45)39)31(47)42-29(5-3-7-37)32-43-30(44-49-32)20-35-17-23-13-24(18-35)15-25(14-23)19-35/h8,10-12,23-25,28-29,46H,3-7,9,13-20,37,40H2,1-2H3,(H2,38,48)(H2,39,41)(H,42,47)/t23?,24?,25?,28-,29-,35?,36?/m1/s1
InChIKeyMGOZPQNWMYAVAL-IKWVRDROSA-N
XLogP3.35
TPSA227.22 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.88
LogP ≤ 53.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide?
The IUPAC name of (3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide (CID 168720602) is (3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide.
What is the SMILES notation for (3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide?
The canonical SMILES for (3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide is Cc1cc(O)cc(C)c1C[C@H](C(=O)N[C@H](CCCN)c1nc(CC23CC4CC(CC(C4)C2)C3)no1)C(N)(CCCn1ccnc1N)C(N)=O.
What is the InChIKey of (3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide?
The InChIKey is MGOZPQNWMYAVAL-IKWVRDROSA-N. The full InChI is InChI=1S/C36H53N9O4/c1-21-11-26(46)12-22(2)27(21)16-28(36(40,33(38)48)6-4-9-45-10-8-41-34(45)39)31(47)42-29(5-3-7-37)32-43-30(44-49-32)20-35-17-23-13-24(18-35)15-25(14-23)19-35/h8,10-12,23-25,28-29,46H,3-7,9,13-20,37,40H2,1-2H3,(H2,38,48)(H2,39,41)(H,42,47)/t23?,24?,25?,28-,29-,35?,36?/m1/s1.
What are the key properties of (3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide?
(3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide has a molecular weight of 675.88 g/mol, XLogP of 3.35, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[(1R)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-4-aminobutyl]-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide is sourced from PubChem (CID 168720602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).