benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate

C37H46N6O8 — CID 14211521

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
SMILESCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C37H46N6O8/c1-22(2)32(43-35(48)30(19-31(39)45)41-33(46)28(38)20-44)36(49)42-29(18-24-14-16-27(17-15-24)26-12-8-5-9-13-26)34(47)40-23(3)37(50)51-21-25-10-6-4-7-11-25/h4-17,22-23,28-30,32,44H,18-21,38H2,1-3H3,(H2,39,45)(H,40,47)(H,41,46)(H,42,49)(H,43,48)/t23-,28-,29-,30-,32-/m0/s1
InChIKeyYPUZIEPVYQWQTH-HCFKQQSISA-N
MW702.81 g/mol
LogP0.45
Rot. Bonds18

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate (PubChem CID 14211521) has the molecular formula C37H46N6O8 and a molecular weight of 702.81 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
PubChem CID14211521
Molecular FormulaC37H46N6O8
Molecular Weight702.81 g/mol
Exact Mass702.34
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
SMILESCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C37H46N6O8/c1-22(2)32(43-35(48)30(19-31(39)45)41-33(46)28(38)20-44)36(49)42-29(18-24-14-16-27(17-15-24)26-12-8-5-9-13-26)34(47)40-23(3)37(50)51-21-25-10-6-4-7-11-25/h4-17,22-23,28-30,32,44H,18-21,38H2,1-3H3,(H2,39,45)(H,40,47)(H,41,46)(H,42,49)(H,43,48)/t23-,28-,29-,30-,32-/m0/s1
InChIKeyYPUZIEPVYQWQTH-HCFKQQSISA-N
XLogP0.45
TPSA232.04 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 50.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate (CID 14211521) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate is CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
The InChIKey is YPUZIEPVYQWQTH-HCFKQQSISA-N. The full InChI is InChI=1S/C37H46N6O8/c1-22(2)32(43-35(48)30(19-31(39)45)41-33(46)28(38)20-44)36(49)42-29(18-24-14-16-27(17-15-24)26-12-8-5-9-13-26)34(47)40-23(3)37(50)51-21-25-10-6-4-7-11-25/h4-17,22-23,28-30,32,44H,18-21,38H2,1-3H3,(H2,39,45)(H,40,47)(H,41,46)(H,42,49)(H,43,48)/t23-,28-,29-,30-,32-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate has a molecular weight of 702.81 g/mol, XLogP of 0.45, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]propanoate is sourced from PubChem (CID 14211521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).