N-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide

C38H52N10O4 — CID 138689116

IUPACN-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide
SMILESCc1cc(O)cc(C)c1CC(NC(=O)C(N)CCCn1ccnc1N)C(=O)N[C@@H](Cc1cn(C)cn1)c1nc(CC23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C38H52N10O4/c1-22-9-28(49)10-23(2)29(22)15-31(43-34(50)30(39)5-4-7-48-8-6-41-37(48)40)35(51)44-32(14-27-20-47(3)21-42-27)36-45-33(46-52-36)19-38-16-24-11-25(17-38)13-26(12-24)18-38/h6,8-10,20-21,24-26,30-32,49H,4-5,7,11-19,39H2,1-3H3,(H2,40,41)(H,43,50)(H,44,51)/t24?,25?,26?,30?,31?,32-,38?/m0/s1
InChIKeyJJRBIDURCQYFTK-PJUBTTQXSA-N
MW712.90 g/mol
LogP3.60
Rot. Bonds15

About N-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide

N-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide (PubChem CID 138689116) has the molecular formula C38H52N10O4 and a molecular weight of 712.90 g/mol. Its IUPAC name is N-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide.

Molecular Properties

Compound NameN-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide
PubChem CID138689116
Molecular FormulaC38H52N10O4
Molecular Weight712.90 g/mol
Exact Mass712.42
IUPAC NameN-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide
SMILESCc1cc(O)cc(C)c1CC(NC(=O)C(N)CCCn1ccnc1N)C(=O)N[C@@H](Cc1cn(C)cn1)c1nc(CC23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C38H52N10O4/c1-22-9-28(49)10-23(2)29(22)15-31(43-34(50)30(39)5-4-7-48-8-6-41-37(48)40)35(51)44-32(14-27-20-47(3)21-42-27)36-45-33(46-52-36)19-38-16-24-11-25(17-38)13-26(12-24)18-38/h6,8-10,20-21,24-26,30-32,49H,4-5,7,11-19,39H2,1-3H3,(H2,40,41)(H,43,50)(H,44,51)/t24?,25?,26?,30?,31?,32-,38?/m0/s1
InChIKeyJJRBIDURCQYFTK-PJUBTTQXSA-N
XLogP3.60
TPSA205.03 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide?
The IUPAC name of N-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide (CID 138689116) is N-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide.
What is the SMILES notation for N-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide?
The canonical SMILES for N-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide is Cc1cc(O)cc(C)c1CC(NC(=O)C(N)CCCn1ccnc1N)C(=O)N[C@@H](Cc1cn(C)cn1)c1nc(CC23CC4CC(CC(C4)C2)C3)no1.
What is the InChIKey of N-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide?
The InChIKey is JJRBIDURCQYFTK-PJUBTTQXSA-N. The full InChI is InChI=1S/C38H52N10O4/c1-22-9-28(49)10-23(2)29(22)15-31(43-34(50)30(39)5-4-7-48-8-6-41-37(48)40)35(51)44-32(14-27-20-47(3)21-42-27)36-45-33(46-52-36)19-38-16-24-11-25(17-38)13-26(12-24)18-38/h6,8-10,20-21,24-26,30-32,49H,4-5,7,11-19,39H2,1-3H3,(H2,40,41)(H,43,50)(H,44,51)/t24?,25?,26?,30?,31?,32-,38?/m0/s1.
What are the key properties of N-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide?
N-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide has a molecular weight of 712.90 g/mol, XLogP of 3.60, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylimidazol-4-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(2-aminoimidazol-1-yl)pentanamide is sourced from PubChem (CID 138689116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).