(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide

C36H42N6O5 — CID 46233200

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIInChI=1S/C36H42N6O5/c1-24(2)19-28(32(43)36(3)23-47-36)38-33(44)29(20-25-13-7-4-8-14-25)39-34(45)30(21-26-15-9-5-10-16-26)40-35(46)31(41-42-37)22-27-17-11-6-12-18-27/h4-18,24,28-31H,19-23H2,1-3H3,(H,38,44)(H,39,45)(H,40,46)/t28-,29-,30-,31-,36+/m0/s1
InChIKeyXGLBOPYPKBXJKE-KGSCVCOFSA-N
MW638.77 g/mol
LogP4.25
Rot. Bonds17

About (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide

(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide (PubChem CID 46233200) has the molecular formula C36H42N6O5 and a molecular weight of 638.77 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
PubChem CID46233200
Molecular FormulaC36H42N6O5
Molecular Weight638.77 g/mol
Exact Mass638.32
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIInChI=1S/C36H42N6O5/c1-24(2)19-28(32(43)36(3)23-47-36)38-33(44)29(20-25-13-7-4-8-14-25)39-34(45)30(21-26-15-9-5-10-16-26)40-35(46)31(41-42-37)22-27-17-11-6-12-18-27/h4-18,24,28-31H,19-23H2,1-3H3,(H,38,44)(H,39,45)(H,40,46)/t28-,29-,30-,31-,36+/m0/s1
InChIKeyXGLBOPYPKBXJKE-KGSCVCOFSA-N
XLogP4.25
TPSA165.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.77
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide (CID 46233200) is (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide?
The InChIKey is XGLBOPYPKBXJKE-KGSCVCOFSA-N. The full InChI is InChI=1S/C36H42N6O5/c1-24(2)19-28(32(43)36(3)23-47-36)38-33(44)29(20-25-13-7-4-8-14-25)39-34(45)30(21-26-15-9-5-10-16-26)40-35(46)31(41-42-37)22-27-17-11-6-12-18-27/h4-18,24,28-31H,19-23H2,1-3H3,(H,38,44)(H,39,45)(H,40,46)/t28-,29-,30-,31-,36+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide has a molecular weight of 638.77 g/mol, XLogP of 4.25, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 46233200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).