(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide

C39H40N6O5 — CID 155559051

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIInChI=1S/C39H40N6O5/c1-26(35(46)39(2)25-50-39)41-36(47)32(22-27-12-6-3-7-13-27)42-37(48)33(23-29-18-20-31(21-19-29)30-16-10-5-11-17-30)43-38(49)34(44-45-40)24-28-14-8-4-9-15-28/h3-21,26,32-34H,22-25H2,1-2H3,(H,41,47)(H,42,48)(H,43,49)/t26-,32-,33-,34-,39+/m0/s1
InChIKeyVDZZYHOWAQVWIL-CDTKOHIXSA-N
MW672.79 g/mol
LogP4.89
Rot. Bonds16

About (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide

(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide (PubChem CID 155559051) has the molecular formula C39H40N6O5 and a molecular weight of 672.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
PubChem CID155559051
Molecular FormulaC39H40N6O5
Molecular Weight672.79 g/mol
Exact Mass672.31
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIInChI=1S/C39H40N6O5/c1-26(35(46)39(2)25-50-39)41-36(47)32(22-27-12-6-3-7-13-27)42-37(48)33(23-29-18-20-31(21-19-29)30-16-10-5-11-17-30)43-38(49)34(44-45-40)24-28-14-8-4-9-15-28/h3-21,26,32-34H,22-25H2,1-2H3,(H,41,47)(H,42,48)(H,43,49)/t26-,32-,33-,34-,39+/m0/s1
InChIKeyVDZZYHOWAQVWIL-CDTKOHIXSA-N
XLogP4.89
TPSA165.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.79
LogP ≤ 54.89
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-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide (CID 155559051) is (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)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-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide?
The InChIKey is VDZZYHOWAQVWIL-CDTKOHIXSA-N. The full InChI is InChI=1S/C39H40N6O5/c1-26(35(46)39(2)25-50-39)41-36(47)32(22-27-12-6-3-7-13-27)42-37(48)33(23-29-18-20-31(21-19-29)30-16-10-5-11-17-30)43-38(49)34(44-45-40)24-28-14-8-4-9-15-28/h3-21,26,32-34H,22-25H2,1-2H3,(H,41,47)(H,42,48)(H,43,49)/t26-,32-,33-,34-,39+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide has a molecular weight of 672.79 g/mol, XLogP of 4.89, 16 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-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 155559051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).