benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate

C27H36N2O5 — CID 92643304

IUPACbenzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-5-20(4)24(29-27(32)34-18-22-14-10-7-11-15-22)25(30)28-23(16-19(2)3)26(31)33-17-21-12-8-6-9-13-21/h6-15,19-20,23-24H,5,16-18H2,1-4H3,(H,28,30)(H,29,32)/t20-,23-,24-/m0/s1
InChIKeyAXUUHIMZRUEWRE-OYDLWJJNSA-N
MW468.59 g/mol
LogP4.60
Rot. Bonds12

About benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate

benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate (PubChem CID 92643304) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
PubChem CID92643304
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Namebenzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-5-20(4)24(29-27(32)34-18-22-14-10-7-11-15-22)25(30)28-23(16-19(2)3)26(31)33-17-21-12-8-6-9-13-21/h6-15,19-20,23-24H,5,16-18H2,1-4H3,(H,28,30)(H,29,32)/t20-,23-,24-/m0/s1
InChIKeyAXUUHIMZRUEWRE-OYDLWJJNSA-N
XLogP4.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
benzyl N-[(2S,3S)-1-[[(2S)-1-[[6-hydroxy-7-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]undecan-5-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10795874
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate
CID 10603916
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate?
The IUPAC name of benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate (CID 92643304) is benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate.
What is the SMILES notation for benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate?
The canonical SMILES for benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate?
The InChIKey is AXUUHIMZRUEWRE-OYDLWJJNSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-5-20(4)24(29-27(32)34-18-22-14-10-7-11-15-22)25(30)28-23(16-19(2)3)26(31)33-17-21-12-8-6-9-13-21/h6-15,19-20,23-24H,5,16-18H2,1-4H3,(H,28,30)(H,29,32)/t20-,23-,24-/m0/s1.
What are the key properties of benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate?
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate has a molecular weight of 468.59 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate is sourced from PubChem (CID 92643304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).