(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid

C53H76N10O11S2 — CID 165376473

About (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid

(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid (PubChem CID 165376473) has the molecular formula C53H76N10O11S2 and a molecular weight of 1093.38 g/mol. Its IUPAC name is (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid.

Molecular Properties

• Compound Name: (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid
• PubChem CID: 165376473
• Molecular Formula: C53H76N10O11S2
• Molecular Weight: 1093.38 g/mol
• Exact Mass: 1092.51
• IUPAC Name: (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid
• SMILES: CCCCCC(=O)N[C@H]1CSCc2cc(cc(CN3CCNCC3)c2)CSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C53H76N10O11S2/c1-3-4-6-15-45(66)56-40-31-75-29-36-24-35(28-61-22-18-55-19-23-61)25-37(26-36)30-76-32-41(53(73)74)59-48(68)39(27-34-11-7-5-8-12-34)58-47(67)38(16-17-44(54)65)57-50(70)46(33(2)64)60-49(69)42-13-9-20-62(42)52(72)43-14-10-21-63(43)51(40)71/h5,7-8,11-12,24-26,33,38-43,46,55,64H,3-4,6,9-10,13-23,27-32H2,1-2H3,(H2,54,65)(H,56,66)(H,57,70)(H,58,67)(H,59,68)(H,60,69)(H,73,74)/t33-,38+,39+,40+,41+,42+,43+,46+/m1/s1
• InChIKey: OZHINWWGRBRVEK-JSMXHAKFSA-N
• XLogP: 0.53
• TPSA: 302.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.38
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid?

The IUPAC name of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid (CID 165376473) is (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid.

What is the SMILES notation for (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid?

The canonical SMILES for (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid is CCCCCC(=O)N[C@H]1CSCc2cc(cc(CN3CCNCC3)c2)CSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid?

The InChIKey is OZHINWWGRBRVEK-JSMXHAKFSA-N. The full InChI is InChI=1S/C53H76N10O11S2/c1-3-4-6-15-45(66)56-40-31-75-29-36-24-35(28-61-22-18-55-19-23-61)25-37(26-36)30-76-32-41(53(73)74)59-48(68)39(27-34-11-7-5-8-12-34)58-47(67)38(16-17-44(54)65)57-50(70)46(33(2)64)60-49(69)42-13-9-20-62(42)52(72)43-14-10-21-63(43)51(40)71/h5,7-8,11-12,24-26,33,38-43,46,55,64H,3-4,6,9-10,13-23,27-32H2,1-2H3,(H2,54,65)(H,56,66)(H,57,70)(H,58,67)(H,59,68)(H,60,69)(H,73,74)/t33-,38+,39+,40+,41+,42+,43+,46+/m1/s1.

What are the key properties of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid?

(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid has a molecular weight of 1093.38 g/mol, XLogP of 0.53, 14 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid is sourced from PubChem (CID 165376473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).