2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid

C91H123N21O18S — CID 176738055

About 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid

2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid (PubChem CID 176738055) has the molecular formula C91H123N21O18S and a molecular weight of 1831.18 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid
• PubChem CID: 176738055
• Molecular Formula: C91H123N21O18S
• Molecular Weight: 1831.18 g/mol
• Exact Mass: 1829.91
• IUPAC Name: 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C91H123N21O18S/c1-51(2)42-64-81(122)107-69(78(119)99-47-72(92)114)49-131-50-73(115)100-65(43-56-30-36-61(113)37-31-56)82(123)104-66(44-54-26-32-59(33-27-54)57-18-10-8-11-19-57)83(124)106-68(45-55-28-34-60(35-29-55)58-20-12-9-13-21-58)88(129)110(7)48-74(116)111-40-16-24-70(111)85(126)105-67(46-75(117)118)84(125)101-63(23-15-39-98-91(95)96)80(121)109-77(53(5)6)89(130)112-41-17-25-71(112)86(127)108-76(52(3)4)87(128)102-62(79(120)103-64)22-14-38-97-90(93)94/h8-13,18-21,26-37,51-53,62-71,76-77,113H,14-17,22-25,38-50H2,1-7H3,(H2,92,114)(H,99,119)(H,100,115)(H,101,125)(H,102,128)(H,103,120)(H,104,123)(H,105,126)(H,106,124)(H,107,122)(H,108,127)(H,109,121)(H,117,118)(H4,93,94,97)(H4,95,96,98)/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-/m0/s1
• InChIKey: SUBDZWRGTMMVJP-ADXPHOIBSA-N
• XLogP: -0.25
• TPSA: 605.45 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.18
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid (CID 176738055) is 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

The InChIKey is SUBDZWRGTMMVJP-ADXPHOIBSA-N. The full InChI is InChI=1S/C91H123N21O18S/c1-51(2)42-64-81(122)107-69(78(119)99-47-72(92)114)49-131-50-73(115)100-65(43-56-30-36-61(113)37-31-56)82(123)104-66(44-54-26-32-59(33-27-54)57-18-10-8-11-19-57)83(124)106-68(45-55-28-34-60(35-29-55)58-20-12-9-13-21-58)88(129)110(7)48-74(116)111-40-16-24-70(111)85(126)105-67(46-75(117)118)84(125)101-63(23-15-39-98-91(95)96)80(121)109-77(53(5)6)89(130)112-41-17-25-71(112)86(127)108-76(52(3)4)87(128)102-62(79(120)103-64)22-14-38-97-90(93)94/h8-13,18-21,26-37,51-53,62-71,76-77,113H,14-17,22-25,38-50H2,1-7H3,(H2,92,114)(H,99,119)(H,100,115)(H,101,125)(H,102,128)(H,103,120)(H,104,123)(H,105,126)(H,106,124)(H,107,122)(H,108,127)(H,109,121)(H,117,118)(H4,93,94,97)(H4,95,96,98)/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid has a molecular weight of 1831.18 g/mol, XLogP of -0.25, 25 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid is sourced from PubChem (CID 176738055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).