benzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate

C41H51N3O6 — CID 58594143

IUPACbenzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate
SMILESCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C41H51N3O6/c1-4-35(38(45)43-37(23-27(2)3)40(47)49-25-29-17-9-6-10-18-29)42-39(46)36(24-28-15-7-5-8-16-28)44-41(48)50-26-34-32-21-13-11-19-30(32)31-20-12-14-22-33(31)34/h6,9-14,17-22,27-28,34-37H,4-5,7-8,15-16,23-26H2,1-3H3,(H,42,46)(H,43,45)(H,44,48)/t35-,36+,37?/m0/s1
InChIKeyDSMCTSBMZKKDJM-IFXQGTRDSA-N
MW681.87 g/mol
LogP7.03
Rot. Bonds15

About benzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate

benzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate (PubChem CID 58594143) has the molecular formula C41H51N3O6 and a molecular weight of 681.87 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate
PubChem CID58594143
Molecular FormulaC41H51N3O6
Molecular Weight681.87 g/mol
Exact Mass681.38
IUPAC Namebenzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate
SMILESCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C41H51N3O6/c1-4-35(38(45)43-37(23-27(2)3)40(47)49-25-29-17-9-6-10-18-29)42-39(46)36(24-28-15-7-5-8-16-28)44-41(48)50-26-34-32-21-13-11-19-30(32)31-20-12-14-22-33(31)34/h6,9-14,17-22,27-28,34-37H,4-5,7-8,15-16,23-26H2,1-3H3,(H,42,46)(H,43,45)(H,44,48)/t35-,36+,37?/m0/s1
InChIKeyDSMCTSBMZKKDJM-IFXQGTRDSA-N
XLogP7.03
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.87
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

(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
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
[(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
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate
CID 46703042
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate
CID 46703202
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate
CID 46703340

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate (CID 58594143) is benzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate is CC[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate?
The InChIKey is DSMCTSBMZKKDJM-IFXQGTRDSA-N. The full InChI is InChI=1S/C41H51N3O6/c1-4-35(38(45)43-37(23-27(2)3)40(47)49-25-29-17-9-6-10-18-29)42-39(46)36(24-28-15-7-5-8-16-28)44-41(48)50-26-34-32-21-13-11-19-30(32)31-20-12-14-22-33(31)34/h6,9-14,17-22,27-28,34-37H,4-5,7-8,15-16,23-26H2,1-3H3,(H,42,46)(H,43,45)(H,44,48)/t35-,36+,37?/m0/s1.
What are the key properties of benzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate?
benzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate has a molecular weight of 681.87 g/mol, XLogP of 7.03, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-2-[[(2R)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 58594143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).