(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C76H87ClFN12O13S+ — CID 155320091

IUPAC(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESC#CCOC(=O)N(C)Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1C[N+]1(C)CCN(CCOc2ccc(-c3c(-c4ccc(F)cc4)sc4ncnc(O[C@H](Cc5ccccc5OCc5ccnc(-c6ccccc6OC)n5)C(=O)O)c34)c(C)c2Cl)CC1
InChIInChI=1S/C76H86ClFN12O13S/c1-11-38-100-75(97)88(8)42-51-40-53(85-68(91)57(19-16-31-81-73(79)95)86-69(92)65(46(2)3)87-74(96)103-76(5,6)7)27-24-50(51)43-90(9)36-33-89(34-37-90)35-39-99-60-29-28-55(47(4)64(60)77)62-63-70(82-45-83-71(63)104-66(62)48-22-25-52(78)26-23-48)102-61(72(93)94)41-49-17-12-14-20-58(49)101-44-54-30-32-80-67(84-54)56-18-13-15-21-59(56)98-10/h1,12-15,17-18,20-30,32,40,45-46,57,61,65H,16,19,31,33-39,41-44H2,2-10H3,(H6-,79,81,85,86,87,91,92,93,94,95,96)/p+1/t57-,61+,65-/m0/s1
InChIKeyAHQYKZMIPGCROI-SUMDNKKMSA-O
MW1463.12 g/mol
LogP11.21
Rot. Bonds31

About (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 155320091) has the molecular formula C76H87ClFN12O13S+ and a molecular weight of 1463.12 g/mol. Its IUPAC name is (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID155320091
Molecular FormulaC76H87ClFN12O13S+
Molecular Weight1463.12 g/mol
Exact Mass1461.59
IUPAC Name(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESC#CCOC(=O)N(C)Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1C[N+]1(C)CCN(CCOc2ccc(-c3c(-c4ccc(F)cc4)sc4ncnc(O[C@H](Cc5ccccc5OCc5ccnc(-c6ccccc6OC)n5)C(=O)O)c34)c(C)c2Cl)CC1
InChIInChI=1S/C76H86ClFN12O13S/c1-11-38-100-75(97)88(8)42-51-40-53(85-68(91)57(19-16-31-81-73(79)95)86-69(92)65(46(2)3)87-74(96)103-76(5,6)7)27-24-50(51)43-90(9)36-33-89(34-37-90)35-39-99-60-29-28-55(47(4)64(60)77)62-63-70(82-45-83-71(63)104-66(62)48-22-25-52(78)26-23-48)102-61(72(93)94)41-49-17-12-14-20-58(49)101-44-54-30-32-80-67(84-54)56-18-13-15-21-59(56)98-10/h1,12-15,17-18,20-30,32,40,45-46,57,61,65H,16,19,31,33-39,41-44H2,2-10H3,(H6-,79,81,85,86,87,91,92,93,94,95,96)/p+1/t57-,61+,65-/m0/s1
InChIKeyAHQYKZMIPGCROI-SUMDNKKMSA-O
XLogP11.21
TPSA310.21 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001463.12
LogP ≤ 511.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid 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 (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 155320091) is (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is C#CCOC(=O)N(C)Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1C[N+]1(C)CCN(CCOc2ccc(-c3c(-c4ccc(F)cc4)sc4ncnc(O[C@H](Cc5ccccc5OCc5ccnc(-c6ccccc6OC)n5)C(=O)O)c34)c(C)c2Cl)CC1.
What is the InChIKey of (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is AHQYKZMIPGCROI-SUMDNKKMSA-O. The full InChI is InChI=1S/C76H86ClFN12O13S/c1-11-38-100-75(97)88(8)42-51-40-53(85-68(91)57(19-16-31-81-73(79)95)86-69(92)65(46(2)3)87-74(96)103-76(5,6)7)27-24-50(51)43-90(9)36-33-89(34-37-90)35-39-99-60-29-28-55(47(4)64(60)77)62-63-70(82-45-83-71(63)104-66(62)48-22-25-52(78)26-23-48)102-61(72(93)94)41-49-17-12-14-20-58(49)101-44-54-30-32-80-67(84-54)56-18-13-15-21-59(56)98-10/h1,12-15,17-18,20-30,32,40,45-46,57,61,65H,16,19,31,33-39,41-44H2,2-10H3,(H6-,79,81,85,86,87,91,92,93,94,95,96)/p+1/t57-,61+,65-/m0/s1.
What are the key properties of (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 1463.12 g/mol, XLogP of 11.21, 31 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 155320091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).