benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate

C48H50N6O8 — CID 10010733

IUPACbenzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)c1ccccc1
InChIInChI=1S/C48H50N6O8/c1-48(2,3)62-47(60)53-39(26-34-28-50-37-24-13-12-23-36(34)37)45(58)54-42(32-18-8-5-9-19-32)46(59)52-40(27-41(55)61-29-30-15-6-4-7-16-30)44(57)51-38(43(49)56)25-33-21-14-20-31-17-10-11-22-35(31)33/h4-24,28,38-40,42,50H,25-27,29H2,1-3H3,(H2,49,56)(H,51,57)(H,52,59)(H,53,60)(H,54,58)/t38-,39-,40-,42-/m0/s1
InChIKeyUUGPHJKRZVPUNR-KCRAOGIQSA-N
MW838.96 g/mol
LogP5.45
Rot. Bonds17

About benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate

benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate (PubChem CID 10010733) has the molecular formula C48H50N6O8 and a molecular weight of 838.96 g/mol. Its IUPAC name is benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate
PubChem CID10010733
Molecular FormulaC48H50N6O8
Molecular Weight838.96 g/mol
Exact Mass838.37
IUPAC Namebenzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)c1ccccc1
InChIInChI=1S/C48H50N6O8/c1-48(2,3)62-47(60)53-39(26-34-28-50-37-24-13-12-23-36(34)37)45(58)54-42(32-18-8-5-9-19-32)46(59)52-40(27-41(55)61-29-30-15-6-4-7-16-30)44(57)51-38(43(49)56)25-33-21-14-20-31-17-10-11-22-35(31)33/h4-24,28,38-40,42,50H,25-27,29H2,1-3H3,(H2,49,56)(H,51,57)(H,52,59)(H,53,60)(H,54,58)/t38-,39-,40-,42-/m0/s1
InChIKeyUUGPHJKRZVPUNR-KCRAOGIQSA-N
XLogP5.45
TPSA210.81 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.96
LogP ≤ 55.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471
(3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
CID 118719285
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate
CID 125154707
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 3608512
benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865
(3R)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 11490965
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 15755327
(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13391310

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate (CID 10010733) is benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)c1ccccc1.
What is the InChIKey of benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate?
The InChIKey is UUGPHJKRZVPUNR-KCRAOGIQSA-N. The full InChI is InChI=1S/C48H50N6O8/c1-48(2,3)62-47(60)53-39(26-34-28-50-37-24-13-12-23-36(34)37)45(58)54-42(32-18-8-5-9-19-32)46(59)52-40(27-41(55)61-29-30-15-6-4-7-16-30)44(57)51-38(43(49)56)25-33-21-14-20-31-17-10-11-22-35(31)33/h4-24,28,38-40,42,50H,25-27,29H2,1-3H3,(H2,49,56)(H,51,57)(H,52,59)(H,53,60)(H,54,58)/t38-,39-,40-,42-/m0/s1.
What are the key properties of benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate?
benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate has a molecular weight of 838.96 g/mol, XLogP of 5.45, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate is sourced from PubChem (CID 10010733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).