benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate

C40H43N3O6 — CID 154721908

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C40H43N3O6/c1-26(2)22-35(43-40(47)49-25-34-32-20-12-10-18-30(32)31-19-11-13-21-33(31)34)38(45)42-36(23-28-14-6-4-7-15-28)37(44)41-27(3)39(46)48-24-29-16-8-5-9-17-29/h4-21,26-27,34-36H,22-25H2,1-3H3,(H,41,44)(H,42,45)(H,43,47)/t27-,35-,36-/m0/s1
InChIKeyKEQOLPKSEBBFBN-SIWBJXOXSA-N
MW661.80 g/mol
LogP5.92
Rot. Bonds14

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 154721908) has the molecular formula C40H43N3O6 and a molecular weight of 661.80 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
PubChem CID154721908
Molecular FormulaC40H43N3O6
Molecular Weight661.80 g/mol
Exact Mass661.32
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C40H43N3O6/c1-26(2)22-35(43-40(47)49-25-34-32-20-12-10-18-30(32)31-19-11-13-21-33(31)34)38(45)42-36(23-28-14-6-4-7-15-28)37(44)41-27(3)39(46)48-24-29-16-8-5-9-17-29/h4-21,26-27,34-36H,22-25H2,1-3H3,(H,41,44)(H,42,45)(H,43,47)/t27-,35-,36-/m0/s1
InChIKeyKEQOLPKSEBBFBN-SIWBJXOXSA-N
XLogP5.92
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]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

Related Compounds

2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylbutanoic acid
CID 3296415
(2S)-6-(((benzyloxy)carbonyl)amino)-2-(((9H-fluoren-9-ylmethoxy)carbonyl)amino)hexanoic acid
CID 3013736
Fmoc-Val-Phe-ol
CID 42632251
Fmoc-Val-D-Phe-ol
CID 42632372
Cbz-2Nal-1Nal-Leu-al
CID 44341828
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
S-15261
CID 3074609
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate
CID 42630939
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate
CID 42631050
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate
CID 42631052
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
CID 42632376

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 154721908) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate is CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The InChIKey is KEQOLPKSEBBFBN-SIWBJXOXSA-N. The full InChI is InChI=1S/C40H43N3O6/c1-26(2)22-35(43-40(47)49-25-34-32-20-12-10-18-30(32)31-19-11-13-21-33(31)34)38(45)42-36(23-28-14-6-4-7-15-28)37(44)41-27(3)39(46)48-24-29-16-8-5-9-17-29/h4-21,26-27,34-36H,22-25H2,1-3H3,(H,41,44)(H,42,45)(H,43,47)/t27-,35-,36-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 661.80 g/mol, XLogP of 5.92, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 154721908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).