benzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate

C40H59N3O7 — CID 58271746

IUPACbenzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate
SMILESCC[C@@H]1CCC[C@H]1C(=O)N[C@H](C)C(=O)CC[C@@H]1CCC[C@H]1C(=O)N[C@H](C)C(=O)CC[C@@H]1CCC[C@H]1C(=O)N[C@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C40H59N3O7/c1-5-29-14-9-17-32(29)37(46)41-25(2)35(44)22-20-30-15-10-18-33(30)38(47)42-26(3)36(45)23-21-31-16-11-19-34(31)39(48)43-27(4)40(49)50-24-28-12-7-6-8-13-28/h6-8,12-13,25-27,29-34H,5,9-11,14-24H2,1-4H3,(H,41,46)(H,42,47)(H,43,48)/t25-,26-,27-,29-,30+,31+,32-,33-,34-/m1/s1
InChIKeyLBWHDJLEJPHCFZ-PRDGMYKHSA-N
MW693.93 g/mol
LogP5.60
Rot. Bonds18

About benzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate

benzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate (PubChem CID 58271746) has the molecular formula C40H59N3O7 and a molecular weight of 693.93 g/mol. Its IUPAC name is benzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate
PubChem CID58271746
Molecular FormulaC40H59N3O7
Molecular Weight693.93 g/mol
Exact Mass693.44
IUPAC Namebenzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate
SMILESCC[C@@H]1CCC[C@H]1C(=O)N[C@H](C)C(=O)CC[C@@H]1CCC[C@H]1C(=O)N[C@H](C)C(=O)CC[C@@H]1CCC[C@H]1C(=O)N[C@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C40H59N3O7/c1-5-29-14-9-17-32(29)37(46)41-25(2)35(44)22-20-30-15-10-18-33(30)38(47)42-26(3)36(45)23-21-31-16-11-19-34(31)39(48)43-27(4)40(49)50-24-28-12-7-6-8-13-28/h6-8,12-13,25-27,29-34H,5,9-11,14-24H2,1-4H3,(H,41,46)(H,42,47)(H,43,48)/t25-,26-,27-,29-,30+,31+,32-,33-,34-/m1/s1
InChIKeyLBWHDJLEJPHCFZ-PRDGMYKHSA-N
XLogP5.60
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.93
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate with MolForge

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Related Compounds

benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid
CID 123377917
benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
benzyl 2-(cyclopentylamino)propanoate
CID 123711216
benzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate
CID 154865357
benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate
CID 10155562
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl (2S)-2-aminopropanoate
CID 726858
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate?
The IUPAC name of benzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate (CID 58271746) is benzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate.
What is the SMILES notation for benzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate?
The canonical SMILES for benzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate is CC[C@@H]1CCC[C@H]1C(=O)N[C@H](C)C(=O)CC[C@@H]1CCC[C@H]1C(=O)N[C@H](C)C(=O)CC[C@@H]1CCC[C@H]1C(=O)N[C@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate?
The InChIKey is LBWHDJLEJPHCFZ-PRDGMYKHSA-N. The full InChI is InChI=1S/C40H59N3O7/c1-5-29-14-9-17-32(29)37(46)41-25(2)35(44)22-20-30-15-10-18-33(30)38(47)42-26(3)36(45)23-21-31-16-11-19-34(31)39(48)43-27(4)40(49)50-24-28-12-7-6-8-13-28/h6-8,12-13,25-27,29-34H,5,9-11,14-24H2,1-4H3,(H,41,46)(H,42,47)(H,43,48)/t25-,26-,27-,29-,30+,31+,32-,33-,34-/m1/s1.
What are the key properties of benzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate?
benzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate has a molecular weight of 693.93 g/mol, XLogP of 5.60, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate is sourced from PubChem (CID 58271746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).