(2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide

C39H46N10O4 — CID 138688779

IUPAC(2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide
SMILES[H]/N=C(\N)N1CCC([C@@H](N)C(=O)N[C@@H](Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2cnc[nH]2)c2nc(Cc3ccc(-c4ccccc4)cc3)no2)CC1
InChIInChI=1S/C39H46N10O4/c1-23-16-30(50)17-24(2)31(23)20-32(45-37(52)35(40)28-12-14-49(15-13-28)39(41)42)36(51)46-33(19-29-21-43-22-44-29)38-47-34(48-53-38)18-25-8-10-27(11-9-25)26-6-4-3-5-7-26/h3-11,16-17,21-22,28,32-33,35,50H,12-15,18-20,40H2,1-2H3,(H3,41,42)(H,43,44)(H,45,52)(H,46,51)/t32-,33-,35+/m0/s1
InChIKeyQSNWMBQLHQWXRS-RKAQNKOCSA-N
MW718.86 g/mol
LogP3.43
Rot. Bonds13

About (2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide

(2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide (PubChem CID 138688779) has the molecular formula C39H46N10O4 and a molecular weight of 718.86 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide
PubChem CID138688779
Molecular FormulaC39H46N10O4
Molecular Weight718.86 g/mol
Exact Mass718.37
IUPAC Name(2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide
SMILES[H]/N=C(\N)N1CCC([C@@H](N)C(=O)N[C@@H](Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2cnc[nH]2)c2nc(Cc3ccc(-c4ccccc4)cc3)no2)CC1
InChIInChI=1S/C39H46N10O4/c1-23-16-30(50)17-24(2)31(23)20-32(45-37(52)35(40)28-12-14-49(15-13-28)39(41)42)36(51)46-33(19-29-21-43-22-44-29)38-47-34(48-53-38)18-25-8-10-27(11-9-25)26-6-4-3-5-7-26/h3-11,16-17,21-22,28,32-33,35,50H,12-15,18-20,40H2,1-2H3,(H3,41,42)(H,43,44)(H,45,52)(H,46,51)/t32-,33-,35+/m0/s1
InChIKeyQSNWMBQLHQWXRS-RKAQNKOCSA-N
XLogP3.43
TPSA225.16 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.86
LogP ≤ 53.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide?
The IUPAC name of (2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide (CID 138688779) is (2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide is [H]/N=C(\N)N1CCC([C@@H](N)C(=O)N[C@@H](Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2cnc[nH]2)c2nc(Cc3ccc(-c4ccccc4)cc3)no2)CC1.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide?
The InChIKey is QSNWMBQLHQWXRS-RKAQNKOCSA-N. The full InChI is InChI=1S/C39H46N10O4/c1-23-16-30(50)17-24(2)31(23)20-32(45-37(52)35(40)28-12-14-49(15-13-28)39(41)42)36(51)46-33(19-29-21-43-22-44-29)38-47-34(48-53-38)18-25-8-10-27(11-9-25)26-6-4-3-5-7-26/h3-11,16-17,21-22,28,32-33,35,50H,12-15,18-20,40H2,1-2H3,(H3,41,42)(H,43,44)(H,45,52)(H,46,51)/t32-,33-,35+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide?
(2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide has a molecular weight of 718.86 g/mol, XLogP of 3.43, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide is sourced from PubChem (CID 138688779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).