3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid

C77H106N18O21S3 — CID 52949270

About 3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid

3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid (PubChem CID 52949270) has the molecular formula C77H106N18O21S3 and a molecular weight of 1716.00 g/mol. Its IUPAC name is 3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid
• PubChem CID: 52949270
• Molecular Formula: C77H106N18O21S3
• Molecular Weight: 1716.00 g/mol
• Exact Mass: 1714.69
• IUPAC Name: 3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CSC3)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
• InChI: InChI=1S/C77H106N18O21S3/c1-41(2)21-50-69(108)84-33-63(100)87-52(26-44-13-8-6-9-14-44)73(112)93-55-38-117-35-46-23-47(25-48(24-46)37-119-40-57(92-67(106)43(5)78)76(115)89-51(22-42(3)4)72(111)90-53(27-45-15-10-7-11-16-45)74(113)91-54(28-66(104)105)75(114)88-50)36-118-39-56(70(109)82-29-59(79)96)94-77(116)58-17-12-20-95(58)64(101)34-85-68(107)49(18-19-65(102)103)86-62(99)32-81-60(97)30-80-61(98)31-83-71(55)110/h6-11,13-16,23-25,41-43,49-58H,12,17-22,26-40,78H2,1-5H3,(H2,79,96)(H,80,98)(H,81,97)(H,82,109)(H,83,110)(H,84,108)(H,85,107)(H,86,99)(H,87,100)(H,88,114)(H,89,115)(H,90,111)(H,91,113)(H,92,106)(H,93,112)(H,94,116)(H,102,103)(H,104,105)/t43-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
• InChIKey: TVXHODLMTNOZPW-RMLLXOFQSA-N
• XLogP: -4.79
• TPSA: 600.52 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1716.00
LogP ≤ 5	-4.79
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid?

The IUPAC name of 3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid (CID 52949270) is 3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid.

What is the SMILES notation for 3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid?

The canonical SMILES for 3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid is CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CSC3)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.

What is the InChIKey of 3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid?

The InChIKey is TVXHODLMTNOZPW-RMLLXOFQSA-N. The full InChI is InChI=1S/C77H106N18O21S3/c1-41(2)21-50-69(108)84-33-63(100)87-52(26-44-13-8-6-9-14-44)73(112)93-55-38-117-35-46-23-47(25-48(24-46)37-119-40-57(92-67(106)43(5)78)76(115)89-51(22-42(3)4)72(111)90-53(27-45-15-10-7-11-16-45)74(113)91-54(28-66(104)105)75(114)88-50)36-118-39-56(70(109)82-29-59(79)96)94-77(116)58-17-12-20-95(58)64(101)34-85-68(107)49(18-19-65(102)103)86-62(99)32-81-60(97)30-80-61(98)31-83-71(55)110/h6-11,13-16,23-25,41-43,49-58H,12,17-22,26-40,78H2,1-5H3,(H2,79,96)(H,80,98)(H,81,97)(H,82,109)(H,83,110)(H,84,108)(H,85,107)(H,86,99)(H,87,100)(H,88,114)(H,89,115)(H,90,111)(H,91,113)(H,92,106)(H,93,112)(H,94,116)(H,102,103)(H,104,105)/t43-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1.

What are the key properties of 3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid?

3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid has a molecular weight of 1716.00 g/mol, XLogP of -4.79, 18 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid is sourced from PubChem (CID 52949270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).