3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid

C54H75N9O14S7 — CID 165103770

About 3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid

3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid (PubChem CID 165103770) has the molecular formula C54H75N9O14S7 and a molecular weight of 1298.71 g/mol. Its IUPAC name is 3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid
• PubChem CID: 165103770
• Molecular Formula: C54H75N9O14S7
• Molecular Weight: 1298.71 g/mol
• Exact Mass: 1297.35
• IUPAC Name: 3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid
• SMILES: CC(=O)[C@H](Cc1ccc(O)cc1)NC1CSSCC2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC3CCSSCC2N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)C(CSSSC3)N[C@@H]([C@@H](C)O)C(=O)NCC1=O
• InChI: InChI=1S/C54H75N9O14S7/c1-28-49(72)43-27-83-84-82-23-33-16-18-78-80-25-41(60-40(21-46(55)69)54(77)63-17-4-5-44(63)52(75)57-28)36(50(73)39(20-32-8-12-35(67)13-9-32)62-51(74)37(58-33)14-15-47(70)71)24-79-81-26-42(45(68)22-56-53(76)48(61-43)30(3)65)59-38(29(2)64)19-31-6-10-34(66)11-7-31/h6-13,28,30,33,36-44,48,58-61,65-67H,4-5,14-27H2,1-3H3,(H2,55,69)(H,56,76)(H,57,75)(H,62,74)(H,70,71)/t28-,30+,33?,36?,37-,38-,39-,40-,41?,42?,43?,44-,48-/m0/s1
• InChIKey: GKWMPMUDJKDDIY-RWIMVYFMSA-N
• XLogP: 1.54
• TPSA: 365.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.71
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid (CID 165103770) is 3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid is CC(=O)[C@H](Cc1ccc(O)cc1)NC1CSSCC2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC3CCSSCC2N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)C(CSSSC3)N[C@@H]([C@@H](C)O)C(=O)NCC1=O.

What is the InChIKey of 3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid?

The InChIKey is GKWMPMUDJKDDIY-RWIMVYFMSA-N. The full InChI is InChI=1S/C54H75N9O14S7/c1-28-49(72)43-27-83-84-82-23-33-16-18-78-80-25-41(60-40(21-46(55)69)54(77)63-17-4-5-44(63)52(75)57-28)36(50(73)39(20-32-8-12-35(67)13-9-32)62-51(74)37(58-33)14-15-47(70)71)24-79-81-26-42(45(68)22-56-53(76)48(61-43)30(3)65)59-38(29(2)64)19-31-6-10-34(66)11-7-31/h6-13,28,30,33,36-44,48,58-61,65-67H,4-5,14-27H2,1-3H3,(H2,55,69)(H,56,76)(H,57,75)(H,62,74)(H,70,71)/t28-,30+,33?,36?,37-,38-,39-,40-,41?,42?,43?,44-,48-/m0/s1.

What are the key properties of 3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid?

3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid has a molecular weight of 1298.71 g/mol, XLogP of 1.54, 13 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid is sourced from PubChem (CID 165103770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).