(3R,8R,11S,14S,17S,20S,23S,26S,29S,32S)-3-amino-20-[(1-carbamimidoylpiperidin-4-yl)methyl]-11-(carboxymethyl)-23-(hydroxymethyl)-17,26-bis[(4-hydroxyphenyl)methyl]-29-methyl-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31-nonaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-8-carboxylic acid

C54H77N13O16S2 — CID 127037469

About (3R,8R,11S,14S,17S,20S,23S,26S,29S,32S)-3-amino-20-[(1-carbamimidoylpiperidin-4-yl)methyl]-11-(carboxymethyl)-23-(hydroxymethyl)-17,26-bis[(4-hydroxyphenyl)methyl]-29-methyl-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31-nonaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-8-carboxylic acid

(3R,8R,11S,14S,17S,20S,23S,26S,29S,32S)-3-amino-20-[(1-carbamimidoylpiperidin-4-yl)methyl]-11-(carboxymethyl)-23-(hydroxymethyl)-17,26-bis[(4-hydroxyphenyl)methyl]-29-methyl-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31-nonaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-8-carboxylic acid (PubChem CID 127037469) has the molecular formula C54H77N13O16S2 and a molecular weight of 1228.42 g/mol. Its IUPAC name is (3R,8R,11S,14S,17S,20S,23S,26S,29S,32S)-3-amino-20-[(1-carbamimidoylpiperidin-4-yl)methyl]-11-(carboxymethyl)-23-(hydroxymethyl)-17,26-bis[(4-hydroxyphenyl)methyl]-29-methyl-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31-nonaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R,8R,11S,14S,17S,20S,23S,26S,29S,32S)-3-amino-20-[(1-carbamimidoylpiperidin-4-yl)methyl]-11-(carboxymethyl)-23-(hydroxymethyl)-17,26-bis[(4-hydroxyphenyl)methyl]-29-methyl-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31-nonaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-8-carboxylic acid
• PubChem CID: 127037469
• Molecular Formula: C54H77N13O16S2
• Molecular Weight: 1228.42 g/mol
• Exact Mass: 1227.51
• IUPAC Name: (3R,8R,11S,14S,17S,20S,23S,26S,29S,32S)-3-amino-20-[(1-carbamimidoylpiperidin-4-yl)methyl]-11-(carboxymethyl)-23-(hydroxymethyl)-17,26-bis[(4-hydroxyphenyl)methyl]-29-methyl-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31-nonaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-8-carboxylic acid
• SMILES: [H]/N=C(\N)N1CCC(C[C@@H]2NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)CC1
• InChI: InChI=1S/C54H77N13O16S2/c1-27(2)19-35-45(74)63-39(23-43(71)72)49(78)65-41(53(82)83)26-85-84-25-34(55)52(81)67-16-4-5-42(67)51(80)58-28(3)44(73)59-36(20-29-6-10-32(69)11-7-29)48(77)64-40(24-68)50(79)62-38(22-31-14-17-66(18-15-31)54(56)57)47(76)61-37(46(75)60-35)21-30-8-12-33(70)13-9-30/h6-13,27-28,31,34-42,68-70H,4-5,14-26,55H2,1-3H3,(H3,56,57)(H,58,80)(H,59,73)(H,60,75)(H,61,76)(H,62,79)(H,63,74)(H,64,77)(H,65,78)(H,71,72)(H,82,83)/t28-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
• InChIKey: WRGPIGGAVZQKSB-ZSEJDYQNSA-N
• XLogP: -2.91
• TPSA: 467.53 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.42
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', '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 (3R,8R,11S,14S,17S,20S,23S,26S,29S,32S)-3-amino-20-[(1-carbamimidoylpiperidin-4-yl)methyl]-11-(carboxymethyl)-23-(hydroxymethyl)-17,26-bis[(4-hydroxyphenyl)methyl]-29-methyl-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31-nonaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-8-carboxylic acid?

The IUPAC name of (3R,8R,11S,14S,17S,20S,23S,26S,29S,32S)-3-amino-20-[(1-carbamimidoylpiperidin-4-yl)methyl]-11-(carboxymethyl)-23-(hydroxymethyl)-17,26-bis[(4-hydroxyphenyl)methyl]-29-methyl-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31-nonaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-8-carboxylic acid (CID 127037469) is (3R,8R,11S,14S,17S,20S,23S,26S,29S,32S)-3-amino-20-[(1-carbamimidoylpiperidin-4-yl)methyl]-11-(carboxymethyl)-23-(hydroxymethyl)-17,26-bis[(4-hydroxyphenyl)methyl]-29-methyl-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31-nonaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-8-carboxylic acid.

What is the SMILES notation for (3R,8R,11S,14S,17S,20S,23S,26S,29S,32S)-3-amino-20-[(1-carbamimidoylpiperidin-4-yl)methyl]-11-(carboxymethyl)-23-(hydroxymethyl)-17,26-bis[(4-hydroxyphenyl)methyl]-29-methyl-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31-nonaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-8-carboxylic acid?

The canonical SMILES for (3R,8R,11S,14S,17S,20S,23S,26S,29S,32S)-3-amino-20-[(1-carbamimidoylpiperidin-4-yl)methyl]-11-(carboxymethyl)-23-(hydroxymethyl)-17,26-bis[(4-hydroxyphenyl)methyl]-29-methyl-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31-nonaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-8-carboxylic acid is [H]/N=C(\N)N1CCC(C[C@@H]2NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)CC1.

What is the InChIKey of (3R,8R,11S,14S,17S,20S,23S,26S,29S,32S)-3-amino-20-[(1-carbamimidoylpiperidin-4-yl)methyl]-11-(carboxymethyl)-23-(hydroxymethyl)-17,26-bis[(4-hydroxyphenyl)methyl]-29-methyl-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31-nonaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-8-carboxylic acid?

The InChIKey is WRGPIGGAVZQKSB-ZSEJDYQNSA-N. The full InChI is InChI=1S/C54H77N13O16S2/c1-27(2)19-35-45(74)63-39(23-43(71)72)49(78)65-41(53(82)83)26-85-84-25-34(55)52(81)67-16-4-5-42(67)51(80)58-28(3)44(73)59-36(20-29-6-10-32(69)11-7-29)48(77)64-40(24-68)50(79)62-38(22-31-14-17-66(18-15-31)54(56)57)47(76)61-37(46(75)60-35)21-30-8-12-33(70)13-9-30/h6-13,27-28,31,34-42,68-70H,4-5,14-26,55H2,1-3H3,(H3,56,57)(H,58,80)(H,59,73)(H,60,75)(H,61,76)(H,62,79)(H,63,74)(H,64,77)(H,65,78)(H,71,72)(H,82,83)/t28-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1.

What are the key properties of (3R,8R,11S,14S,17S,20S,23S,26S,29S,32S)-3-amino-20-[(1-carbamimidoylpiperidin-4-yl)methyl]-11-(carboxymethyl)-23-(hydroxymethyl)-17,26-bis[(4-hydroxyphenyl)methyl]-29-methyl-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31-nonaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-8-carboxylic acid?

(3R,8R,11S,14S,17S,20S,23S,26S,29S,32S)-3-amino-20-[(1-carbamimidoylpiperidin-4-yl)methyl]-11-(carboxymethyl)-23-(hydroxymethyl)-17,26-bis[(4-hydroxyphenyl)methyl]-29-methyl-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31-nonaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-8-carboxylic acid has a molecular weight of 1228.42 g/mol, XLogP of -2.91, 12 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R,11S,14S,17S,20S,23S,26S,29S,32S)-3-amino-20-[(1-carbamimidoylpiperidin-4-yl)methyl]-11-(carboxymethyl)-23-(hydroxymethyl)-17,26-bis[(4-hydroxyphenyl)methyl]-29-methyl-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31-nonaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-8-carboxylic acid is sourced from PubChem (CID 127037469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).