2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid

C86H109N11O21S — CID 163818620

About 2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid

2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid (PubChem CID 163818620) has the molecular formula C86H109N11O21S and a molecular weight of 1664.94 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid
• PubChem CID: 163818620
• Molecular Formula: C86H109N11O21S
• Molecular Weight: 1664.94 g/mol
• Exact Mass: 1663.75
• IUPAC Name: 2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid
• SMILES: CC(C)[C@@H]1CC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)CC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CO)NC1=O
• InChI: InChI=1S/C86H109N11O21S/c1-48(2)62-41-72(104)64(36-53-19-12-9-13-20-53)89-75(107)47-119-46-68(81(113)88-43-74(87)106)93-82(114)69-25-18-34-97(69)86(118)67(45-99)92-78(110)60(40-76(108)109)38-70(102)49(3)95(7)84(116)61(35-54-26-30-58(31-27-54)56-21-14-10-15-22-56)39-71(103)50(4)96(8)85(117)65(37-55-28-32-59(33-29-55)57-23-16-11-17-24-57)90-83(115)77(52(6)101)94-80(112)63(51(5)100)42-73(105)66(44-98)91-79(62)111/h9-17,19-24,26-33,48-52,60-69,77,98-101H,18,25,34-47H2,1-8H3,(H2,87,106)(H,88,113)(H,89,107)(H,90,115)(H,91,111)(H,92,110)(H,93,114)(H,94,112)(H,108,109)/t49-,50-,51+,52+,60-,61+,62-,63-,64-,65-,66-,67-,68-,69-,77-/m0/s1
• InChIKey: NTMQNGNCJIOTLF-JCHFBBSVSA-N
• XLogP: 1.17
• TPSA: 494.22 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1664.94
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid (CID 163818620) is 2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid is CC(C)[C@@H]1CC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)CC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CO)NC1=O.

What is the InChIKey of 2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid?

The InChIKey is NTMQNGNCJIOTLF-JCHFBBSVSA-N. The full InChI is InChI=1S/C86H109N11O21S/c1-48(2)62-41-72(104)64(36-53-19-12-9-13-20-53)89-75(107)47-119-46-68(81(113)88-43-74(87)106)93-82(114)69-25-18-34-97(69)86(118)67(45-99)92-78(110)60(40-76(108)109)38-70(102)49(3)95(7)84(116)61(35-54-26-30-58(31-27-54)56-21-14-10-15-22-56)39-71(103)50(4)96(8)85(117)65(37-55-28-32-59(33-29-55)57-23-16-11-17-24-57)90-83(115)77(52(6)101)94-80(112)63(51(5)100)42-73(105)66(44-98)91-79(62)111/h9-17,19-24,26-33,48-52,60-69,77,98-101H,18,25,34-47H2,1-8H3,(H2,87,106)(H,88,113)(H,89,107)(H,90,115)(H,91,111)(H,92,110)(H,93,114)(H,94,112)(H,108,109)/t49-,50-,51+,52+,60-,61+,62-,63-,64-,65-,66-,67-,68-,69-,77-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid?

2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid has a molecular weight of 1664.94 g/mol, XLogP of 1.17, 18 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxoethyl)carbamoyl]-33-benzyl-21,24-bis[(1R)-1-hydroxyethyl]-3,27-bis(hydroxymethyl)-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,10,16,19,22,28,34,40-nonazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid is sourced from PubChem (CID 163818620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).