tert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate

C47H54N6O9 — CID 70423111

IUPACtert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)[C@@H](Cc1ccc(O)cc1)C(=O)NC(=O)Cc1ccccc1
InChIInChI=1S/C47H54N6O9/c1-47(2,3)62-46(60)53(40(26-32-21-23-35(54)24-22-32)43(57)52-41(55)27-31-14-6-4-7-15-31)44(58)38(20-12-13-25-48)50-42(56)39(28-34-29-49-37-19-11-10-18-36(34)37)51-45(59)61-30-33-16-8-5-9-17-33/h4-11,14-19,21-24,29,38-40,49,54H,12-13,20,25-28,30,48H2,1-3H3,(H,50,56)(H,51,59)(H,52,55,57)/t38-,39-,40-/m0/s1
InChIKeyOSSYRYOEIJFKMO-MXVPUGLGSA-N
MW846.98 g/mol
LogP5.59
Rot. Bonds18

About tert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate (PubChem CID 70423111) has the molecular formula C47H54N6O9 and a molecular weight of 846.98 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate
PubChem CID70423111
Molecular FormulaC47H54N6O9
Molecular Weight846.98 g/mol
Exact Mass846.40
IUPAC Nametert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)[C@@H](Cc1ccc(O)cc1)C(=O)NC(=O)Cc1ccccc1
InChIInChI=1S/C47H54N6O9/c1-47(2,3)62-46(60)53(40(26-32-21-23-35(54)24-22-32)43(57)52-41(55)27-31-14-6-4-7-15-31)44(58)38(20-12-13-25-48)50-42(56)39(28-34-29-49-37-19-11-10-18-36(34)37)51-45(59)61-30-33-16-8-5-9-17-33/h4-11,14-19,21-24,29,38-40,49,54H,12-13,20,25-28,30,48H2,1-3H3,(H,50,56)(H,51,59)(H,52,55,57)/t38-,39-,40-/m0/s1
InChIKeyOSSYRYOEIJFKMO-MXVPUGLGSA-N
XLogP5.59
TPSA222.25 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.98
LogP ≤ 55.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate with MolForge

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Related Compounds

(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
tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate
CID 131724348
benzyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 174667754
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 175936396
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18491805
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18309785
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 11764368
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45275542
benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18239564
6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18744270
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18237315

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate (CID 70423111) is tert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)N(C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)[C@@H](Cc1ccc(O)cc1)C(=O)NC(=O)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate?
The InChIKey is OSSYRYOEIJFKMO-MXVPUGLGSA-N. The full InChI is InChI=1S/C47H54N6O9/c1-47(2,3)62-46(60)53(40(26-32-21-23-35(54)24-22-32)43(57)52-41(55)27-31-14-6-4-7-15-31)44(58)38(20-12-13-25-48)50-42(56)39(28-34-29-49-37-19-11-10-18-36(34)37)51-45(59)61-30-33-16-8-5-9-17-33/h4-11,14-19,21-24,29,38-40,49,54H,12-13,20,25-28,30,48H2,1-3H3,(H,50,56)(H,51,59)(H,52,55,57)/t38-,39-,40-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate has a molecular weight of 846.98 g/mol, XLogP of 5.59, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 70423111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).