(2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide

C38H34N6O7 — CID 141304984

IUPAC(2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide
SMILES[H]/N=C/[C@H](NC(=O)[C@@](C)(O)c1ccccc1)C(=O)c1ccc(-c2nnc(-c3ccc(C(=O)[C@H](/C=N/[H])NC(=O)[C@@](C)(O)c4ccccc4)cc3)o2)cc1
InChIInChI=1S/C38H34N6O7/c1-37(49,27-9-5-3-6-10-27)35(47)41-29(21-39)31(45)23-13-17-25(18-14-23)33-43-44-34(51-33)26-19-15-24(16-20-26)32(46)30(22-40)42-36(48)38(2,50)28-11-7-4-8-12-28/h3-22,29-30,39-40,49-50H,1-2H3,(H,41,47)(H,42,48)/b39-21+,40-22+/t29-,30-,37-,38-/m0/s1
InChIKeyLANZIBKXGWYJMS-JSHMJYGBSA-N
MW686.73 g/mol
LogP3.85
Rot. Bonds14

About (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide

(2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide (PubChem CID 141304984) has the molecular formula C38H34N6O7 and a molecular weight of 686.73 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide
PubChem CID141304984
Molecular FormulaC38H34N6O7
Molecular Weight686.73 g/mol
Exact Mass686.25
IUPAC Name(2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide
SMILES[H]/N=C/[C@H](NC(=O)[C@@](C)(O)c1ccccc1)C(=O)c1ccc(-c2nnc(-c3ccc(C(=O)[C@H](/C=N/[H])NC(=O)[C@@](C)(O)c4ccccc4)cc3)o2)cc1
InChIInChI=1S/C38H34N6O7/c1-37(49,27-9-5-3-6-10-27)35(47)41-29(21-39)31(45)23-13-17-25(18-14-23)33-43-44-34(51-33)26-19-15-24(16-20-26)32(46)30(22-40)42-36(48)38(2,50)28-11-7-4-8-12-28/h3-22,29-30,39-40,49-50H,1-2H3,(H,41,47)(H,42,48)/b39-21+,40-22+/t29-,30-,37-,38-/m0/s1
InChIKeyLANZIBKXGWYJMS-JSHMJYGBSA-N
XLogP3.85
TPSA219.42 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.73
LogP ≤ 53.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide?
The IUPAC name of (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide (CID 141304984) is (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide?
The canonical SMILES for (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide is [H]/N=C/[C@H](NC(=O)[C@@](C)(O)c1ccccc1)C(=O)c1ccc(-c2nnc(-c3ccc(C(=O)[C@H](/C=N/[H])NC(=O)[C@@](C)(O)c4ccccc4)cc3)o2)cc1.
What is the InChIKey of (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide?
The InChIKey is LANZIBKXGWYJMS-JSHMJYGBSA-N. The full InChI is InChI=1S/C38H34N6O7/c1-37(49,27-9-5-3-6-10-27)35(47)41-29(21-39)31(45)23-13-17-25(18-14-23)33-43-44-34(51-33)26-19-15-24(16-20-26)32(46)30(22-40)42-36(48)38(2,50)28-11-7-4-8-12-28/h3-22,29-30,39-40,49-50H,1-2H3,(H,41,47)(H,42,48)/b39-21+,40-22+/t29-,30-,37-,38-/m0/s1.
What are the key properties of (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide?
(2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide has a molecular weight of 686.73 g/mol, XLogP of 3.85, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-N-[(2S)-1-[4-[5-[4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3-iminopropanoyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-imino-1-oxopropan-2-yl]-2-phenylpropanamide is sourced from PubChem (CID 141304984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).