tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C37H49N3O5 — CID 5479279

IUPACtert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C37H49N3O5/c1-6-26(2)33(35(43)38-25-29-20-14-9-15-21-29)40-34(42)30(22-27-16-10-7-11-17-27)24-32(41)31(23-28-18-12-8-13-19-28)39-36(44)45-37(3,4)5/h7-21,26,30-33,41H,6,22-25H2,1-5H3,(H,38,43)(H,39,44)(H,40,42)/t26?,30-,31+,32+,33+/m1/s1
InChIKeyUZBJXXZZZVEMND-CHMDWTCCSA-N
MW615.82 g/mol
LogP5.58
Rot. Bonds15

About tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479279) has the molecular formula C37H49N3O5 and a molecular weight of 615.82 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479279
Molecular FormulaC37H49N3O5
Molecular Weight615.82 g/mol
Exact Mass615.37
IUPAC Nametert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C37H49N3O5/c1-6-26(2)33(35(43)38-25-29-20-14-9-15-21-29)40-34(42)30(22-27-16-10-7-11-17-27)24-32(41)31(23-28-18-12-8-13-19-28)39-36(44)45-37(3,4)5/h7-21,26,30-33,41H,6,22-25H2,1-5H3,(H,38,43)(H,39,44)(H,40,42)/t26?,30-,31+,32+,33+/m1/s1
InChIKeyUZBJXXZZZVEMND-CHMDWTCCSA-N
XLogP5.58
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-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-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479279) is tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is UZBJXXZZZVEMND-CHMDWTCCSA-N. The full InChI is InChI=1S/C37H49N3O5/c1-6-26(2)33(35(43)38-25-29-20-14-9-15-21-29)40-34(42)30(22-27-16-10-7-11-17-27)24-32(41)31(23-28-18-12-8-13-19-28)39-36(44)45-37(3,4)5/h7-21,26,30-33,41H,6,22-25H2,1-5H3,(H,38,43)(H,39,44)(H,40,42)/t26?,30-,31+,32+,33+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 615.82 g/mol, XLogP of 5.58, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).