3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide

C47H54N10O14S4 — CID 44581907

IUPAC3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide
SMILESCSC[C@H]1C(=O)OC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N(C)[C@H]2SSC[C@@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@H](NC(=O)c1nc3ccccc3cc1O)COC(=O)[C@H](CSC)N(C)C2=O
InChIInChI=1S/C47H54N10O14S4/c1-54-30-23-74-75-45(44(67)56(3)32(22-73-6)47(69)71-20-28(39(62)48-17-35(54)60)52-41(64)37-33(58)15-24-11-7-9-13-26(24)50-37)57(4)36(61)18-49-40(63)29(19-70-46(68)31(21-72-5)55(2)43(30)66)53-42(65)38-34(59)16-25-12-8-10-14-27(25)51-38/h7-16,28-32,45,58-59H,17-23H2,1-6H3,(H,48,62)(H,49,63)(H,52,64)(H,53,65)/t28-,29-,30+,31+,32+,45+/m1/s1
InChIKeyMIMWGQNUOCPPOL-XEQGPDGQSA-N
MW1111.27 g/mol
LogP-0.19
Rot. Bonds8

About 3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide

3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide (PubChem CID 44581907) has the molecular formula C47H54N10O14S4 and a molecular weight of 1111.27 g/mol. Its IUPAC name is 3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide
PubChem CID44581907
Molecular FormulaC47H54N10O14S4
Molecular Weight1111.27 g/mol
Exact Mass1110.27
IUPAC Name3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide
SMILESCSC[C@H]1C(=O)OC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N(C)[C@H]2SSC[C@@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@H](NC(=O)c1nc3ccccc3cc1O)COC(=O)[C@H](CSC)N(C)C2=O
InChIInChI=1S/C47H54N10O14S4/c1-54-30-23-74-75-45(44(67)56(3)32(22-73-6)47(69)71-20-28(39(62)48-17-35(54)60)52-41(64)37-33(58)15-24-11-7-9-13-26(24)50-37)57(4)36(61)18-49-40(63)29(19-70-46(68)31(21-72-5)55(2)43(30)66)53-42(65)38-34(59)16-25-12-8-10-14-27(25)51-38/h7-16,28-32,45,58-59H,17-23H2,1-6H3,(H,48,62)(H,49,63)(H,52,64)(H,53,65)/t28-,29-,30+,31+,32+,45+/m1/s1
InChIKeyMIMWGQNUOCPPOL-XEQGPDGQSA-N
XLogP-0.19
TPSA316.48 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide (CID 44581907) is 3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide is CSC[C@H]1C(=O)OC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N(C)[C@H]2SSC[C@@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@H](NC(=O)c1nc3ccccc3cc1O)COC(=O)[C@H](CSC)N(C)C2=O.
What is the InChIKey of 3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide?
The InChIKey is MIMWGQNUOCPPOL-XEQGPDGQSA-N. The full InChI is InChI=1S/C47H54N10O14S4/c1-54-30-23-74-75-45(44(67)56(3)32(22-73-6)47(69)71-20-28(39(62)48-17-35(54)60)52-41(64)37-33(58)15-24-11-7-9-13-26(24)50-37)57(4)36(61)18-49-40(63)29(19-70-46(68)31(21-72-5)55(2)43(30)66)53-42(65)38-34(59)16-25-12-8-10-14-27(25)51-38/h7-16,28-32,45,58-59H,17-23H2,1-6H3,(H,48,62)(H,49,63)(H,52,64)(H,53,65)/t28-,29-,30+,31+,32+,45+/m1/s1.
What are the key properties of 3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide?
3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide has a molecular weight of 1111.27 g/mol, XLogP of -0.19, 8 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-27,28-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide is sourced from PubChem (CID 44581907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).