tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate

C97H137FN10O20 — CID 169300132

IUPACtert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILESCCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CCCc2ccc(OCCCCNC(=O)OC(C)(C)C)cc2)C(=O)NC(c2ccc(OCC(=O)NC)cc2)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C97H137FN10O20/c1-24-63-53-69(119-21)46-48-71(63)64-38-34-62(35-39-64)52-75(85(112)102-74(33-29-30-61-36-42-67(43-37-61)122-51-28-27-50-101-91(118)128-96(16,17)18)84(111)106-83(72-49-47-70(120-22)54-78(72)121-23)65-40-44-68(45-41-65)123-58-79(109)100-20)103-86(113)76(55-80(110)127-95(13,14)15)104-87(114)77(57-124-92(4,5)6)105-89(116)82(60(3)126-94(10,11)12)107-90(117)97(19,56-66-31-25-26-32-73(66)98)108-88(115)81(99)59(2)125-93(7,8)9/h25-26,31-32,34-49,53-54,59-60,74-77,81-83H,24,27-30,33,50-52,55-58,99H2,1-23H3,(H,100,109)(H,101,118)(H,102,112)(H,103,113)(H,104,114)(H,105,116)(H,106,111)(H,107,117)(H,108,115)/t59-,60-,74+,75+,76?,77?,81+,82+,83?,97+/m1/s1
InChIKeyCRDPLXVBAWEWSV-WPTSSZDVSA-N
MW1782.21 g/mol
LogP11.18
Rot. Bonds46

About tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate

tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 169300132) has the molecular formula C97H137FN10O20 and a molecular weight of 1782.21 g/mol. Its IUPAC name is tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
PubChem CID169300132
Molecular FormulaC97H137FN10O20
Molecular Weight1782.21 g/mol
Exact Mass1781.00
IUPAC Nametert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILESCCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CCCc2ccc(OCCCCNC(=O)OC(C)(C)C)cc2)C(=O)NC(c2ccc(OCC(=O)NC)cc2)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C97H137FN10O20/c1-24-63-53-69(119-21)46-48-71(63)64-38-34-62(35-39-64)52-75(85(112)102-74(33-29-30-61-36-42-67(43-37-61)122-51-28-27-50-101-91(118)128-96(16,17)18)84(111)106-83(72-49-47-70(120-22)54-78(72)121-23)65-40-44-68(45-41-65)123-58-79(109)100-20)103-86(113)76(55-80(110)127-95(13,14)15)104-87(114)77(57-124-92(4,5)6)105-89(116)82(60(3)126-94(10,11)12)107-90(117)97(19,56-66-31-25-26-32-73(66)98)108-88(115)81(99)59(2)125-93(7,8)9/h25-26,31-32,34-49,53-54,59-60,74-77,81-83H,24,27-30,33,50-52,55-58,99H2,1-23H3,(H,100,109)(H,101,118)(H,102,112)(H,103,113)(H,104,114)(H,105,116)(H,106,111)(H,107,117)(H,108,115)/t59-,60-,74+,75+,76?,77?,81+,82+,83?,97+/m1/s1
InChIKeyCRDPLXVBAWEWSV-WPTSSZDVSA-N
XLogP11.18
TPSA397.29 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds46
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001782.21
LogP ≤ 511.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 169300132) is tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate is CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CCCc2ccc(OCCCCNC(=O)OC(C)(C)C)cc2)C(=O)NC(c2ccc(OCC(=O)NC)cc2)c2ccc(OC)cc2OC)cc1.
What is the InChIKey of tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The InChIKey is CRDPLXVBAWEWSV-WPTSSZDVSA-N. The full InChI is InChI=1S/C97H137FN10O20/c1-24-63-53-69(119-21)46-48-71(63)64-38-34-62(35-39-64)52-75(85(112)102-74(33-29-30-61-36-42-67(43-37-61)122-51-28-27-50-101-91(118)128-96(16,17)18)84(111)106-83(72-49-47-70(120-22)54-78(72)121-23)65-40-44-68(45-41-65)123-58-79(109)100-20)103-86(113)76(55-80(110)127-95(13,14)15)104-87(114)77(57-124-92(4,5)6)105-89(116)82(60(3)126-94(10,11)12)107-90(117)97(19,56-66-31-25-26-32-73(66)98)108-88(115)81(99)59(2)125-93(7,8)9/h25-26,31-32,34-49,53-54,59-60,74-77,81-83H,24,27-30,33,50-52,55-58,99H2,1-23H3,(H,100,109)(H,101,118)(H,102,112)(H,103,113)(H,104,114)(H,105,116)(H,106,111)(H,107,117)(H,108,115)/t59-,60-,74+,75+,76?,77?,81+,82+,83?,97+/m1/s1.
What are the key properties of tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 1782.21 g/mol, XLogP of 11.18, 46 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 169300132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).