tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate

C43H54N4O6 — CID 5479340

IUPACtert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)C(Cc1cccc2ccccc12)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C43H54N4O6/c1-28(2)23-37(41(51)45-36(39(44)49)25-30-17-10-7-11-18-30)46-40(50)33(26-32-21-14-20-31-19-12-13-22-34(31)32)27-38(48)35(24-29-15-8-6-9-16-29)47-42(52)53-43(3,4)5/h6-22,28,33,35-38,48H,23-27H2,1-5H3,(H2,44,49)(H,45,51)(H,46,50)(H,47,52)/t33?,35-,36-,37-,38-/m0/s1
InChIKeyOAYKABVVJPVGJQ-IYZVUASDSA-N
MW722.93 g/mol
LogP5.63
Rot. Bonds17

About tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479340) has the molecular formula C43H54N4O6 and a molecular weight of 722.93 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479340
Molecular FormulaC43H54N4O6
Molecular Weight722.93 g/mol
Exact Mass722.40
IUPAC Nametert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)C(Cc1cccc2ccccc12)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C43H54N4O6/c1-28(2)23-37(41(51)45-36(39(44)49)25-30-17-10-7-11-18-30)46-40(50)33(26-32-21-14-20-31-19-12-13-22-34(31)32)27-38(48)35(24-29-15-8-6-9-16-29)47-42(52)53-43(3,4)5/h6-22,28,33,35-38,48H,23-27H2,1-5H3,(H2,44,49)(H,45,51)(H,46,50)(H,47,52)/t33?,35-,36-,37-,38-/m0/s1
InChIKeyOAYKABVVJPVGJQ-IYZVUASDSA-N
XLogP5.63
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 55.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

L-685,458
CID 5479543
tert-butyl N-[(1S,2S,4R)-5-[[(1S)-4-amino-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate
CID 468045
(5(S)-(t-Butyloxycarbonylamino)-4(S)-hydroxy-6-phenyl-2(R)-(3-phenylprop-2-en-1-yl)hexanoyl)-L-leucyl-L-phenylalaninamide
CID 5327463
L 682679
CID 5464378
Cgp-53437
CID 5480679
Boc-Phe-Phe-CH2Ph-Leu-Phe-NH2
CID 452601
tert-butyl N-[(2S,3S,5R)-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-1-phenyl-5-[(4-phenylphenyl)methyl]pentan-2-yl]carbamate
CID 453875
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(S)-carbamoyl(phenyl)methyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479273
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S,2S)-1-(benzylcarbamoyl)-2-methylbutyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479279
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479280
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S,2S)-1-[(2-hydroxyethyl)carbamoyl]-2-methylbutyl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479283
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S)-1-[(2-hydroxyethyl)carbamoyl]-2-methylpropyl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479284

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479340) is tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)C[C@H](NC(=O)C(Cc1cccc2ccccc12)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)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is OAYKABVVJPVGJQ-IYZVUASDSA-N. The full InChI is InChI=1S/C43H54N4O6/c1-28(2)23-37(41(51)45-36(39(44)49)25-30-17-10-7-11-18-30)46-40(50)33(26-32-21-14-20-31-19-12-13-22-34(31)32)27-38(48)35(24-29-15-8-6-9-16-29)47-42(52)53-43(3,4)5/h6-22,28,33,35-38,48H,23-27H2,1-5H3,(H2,44,49)(H,45,51)(H,46,50)(H,47,52)/t33?,35-,36-,37-,38-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 722.93 g/mol, XLogP of 5.63, 17 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)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-(naphthalen-1-ylmethyl)-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).