tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate

C47H70N6O10 — CID 175853637

IUPACtert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C47H70N6O10/c1-14-60-43(58)36(23-28(2)3)51-39(54)29(4)49-41(56)35(24-30-19-21-32(22-20-30)62-46(8,9)10)50-42(57)37(27-61-45(5,6)7)52-40(55)34(48)25-31-26-53(44(59)63-47(11,12)13)38-18-16-15-17-33(31)38/h15-22,26,28-29,34-37H,14,23-25,27,48H2,1-13H3,(H,49,56)(H,50,57)(H,51,54)(H,52,55)/t29-,34+,35+,36+,37+/m1/s1
InChIKeyFTSBNEJSKKPQRB-DRFRBYLFSA-N
MW879.11 g/mol
LogP5.10
Rot. Bonds19

About tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 175853637) has the molecular formula C47H70N6O10 and a molecular weight of 879.11 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
PubChem CID175853637
Molecular FormulaC47H70N6O10
Molecular Weight879.11 g/mol
Exact Mass878.52
IUPAC Nametert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C47H70N6O10/c1-14-60-43(58)36(23-28(2)3)51-39(54)29(4)49-41(56)35(24-30-19-21-32(22-20-30)62-46(8,9)10)50-42(57)37(27-61-45(5,6)7)52-40(55)34(48)25-31-26-53(44(59)63-47(11,12)13)38-18-16-15-17-33(31)38/h15-22,26,28-29,34-37H,14,23-25,27,48H2,1-13H3,(H,49,56)(H,50,57)(H,51,54)(H,52,55)/t29-,34+,35+,36+,37+/m1/s1
InChIKeyFTSBNEJSKKPQRB-DRFRBYLFSA-N
XLogP5.10
TPSA218.41 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.11
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
CID 175853096
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175730011
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118707029
tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate
CID 59360980
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid
CID 175945322
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 175741934
tert-butyl 3-[(2S)-3-(benzylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 10794204
benzyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoate
CID 139553937
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid
CID 71748341
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 131719297

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (CID 175853637) is tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate is CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
The InChIKey is FTSBNEJSKKPQRB-DRFRBYLFSA-N. The full InChI is InChI=1S/C47H70N6O10/c1-14-60-43(58)36(23-28(2)3)51-39(54)29(4)49-41(56)35(24-30-19-21-32(22-20-30)62-46(8,9)10)50-42(57)37(27-61-45(5,6)7)52-40(55)34(48)25-31-26-53(44(59)63-47(11,12)13)38-18-16-15-17-33(31)38/h15-22,26,28-29,34-37H,14,23-25,27,48H2,1-13H3,(H,49,56)(H,50,57)(H,51,54)(H,52,55)/t29-,34+,35+,36+,37+/m1/s1.
What are the key properties of tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 879.11 g/mol, XLogP of 5.10, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 175853637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).