tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate

C41H56N4O6 — CID 5479341

IUPACtert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C41H56N4O6/c1-28(2)24-35(39(49)43-34(37(42)47)26-31-20-13-8-14-21-31)44-38(48)32(23-15-22-29-16-9-6-10-17-29)27-36(46)33(25-30-18-11-7-12-19-30)45-40(50)51-41(3,4)5/h6-14,16-21,28,32-36,46H,15,22-27H2,1-5H3,(H2,42,47)(H,43,49)(H,44,48)(H,45,50)/t32-,33+,34+,35+,36+/m1/s1
InChIKeyZFZABTBOHOLXDC-WIZSLEGPSA-N
MW700.92 g/mol
LogP5.26
Rot. Bonds19

About tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate (PubChem CID 5479341) has the molecular formula C41H56N4O6 and a molecular weight of 700.92 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate
PubChem CID5479341
Molecular FormulaC41H56N4O6
Molecular Weight700.92 g/mol
Exact Mass700.42
IUPAC Nametert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C41H56N4O6/c1-28(2)24-35(39(49)43-34(37(42)47)26-31-20-13-8-14-21-31)44-38(48)32(23-15-22-29-16-9-6-10-17-29)27-36(46)33(25-30-18-11-7-12-19-30)45-40(50)51-41(3,4)5/h6-14,16-21,28,32-36,46H,15,22-27H2,1-5H3,(H2,42,47)(H,43,49)(H,44,48)(H,45,50)/t32-,33+,34+,35+,36+/m1/s1
InChIKeyZFZABTBOHOLXDC-WIZSLEGPSA-N
XLogP5.26
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.92
LogP ≤ 55.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate (CID 5479341) is tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CCCc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate?
The InChIKey is ZFZABTBOHOLXDC-WIZSLEGPSA-N. The full InChI is InChI=1S/C41H56N4O6/c1-28(2)24-35(39(49)43-34(37(42)47)26-31-20-13-8-14-21-31)44-38(48)32(23-15-22-29-16-9-6-10-17-29)27-36(46)33(25-30-18-11-7-12-19-30)45-40(50)51-41(3,4)5/h6-14,16-21,28,32-36,46H,15,22-27H2,1-5H3,(H2,42,47)(H,43,49)(H,44,48)(H,45,50)/t32-,33+,34+,35+,36+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate has a molecular weight of 700.92 g/mol, XLogP of 5.26, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate is sourced from PubChem (CID 5479341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).