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

C49H60N12O12S4 — CID 44581906

IUPAC3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide
SMILESCSC[C@H]1C(=O)N(C)C[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)CN(C)C(=O)[C@H](CSC)N(C)C2=O
InChIInChI=1S/C49H60N12O12S4/c1-56-21-31(55-44(69)40-36(63)18-27-14-10-12-16-29(27)53-40)42(67)51-20-38(65)61(6)49-48(73)60(5)33(24-75-8)46(71)57(2)22-30(54-43(68)39-35(62)17-26-13-9-11-15-28(26)52-39)41(66)50-19-37(64)58(3)34(25-76-77-49)47(72)59(4)32(23-74-7)45(56)70/h9-18,30-34,49,62-63H,19-25H2,1-8H3,(H,50,66)(H,51,67)(H,54,68)(H,55,69)/t30-,31-,32+,33+,34+,49+/m1/s1
InChIKeyDJBOTMFLNVWEDW-YMQQMFMFSA-N
MW1137.36 g/mol
LogP-0.36
Rot. Bonds8

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

3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide (PubChem CID 44581906) has the molecular formula C49H60N12O12S4 and a molecular weight of 1137.36 g/mol. Its IUPAC name is 3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[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]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide
PubChem CID44581906
Molecular FormulaC49H60N12O12S4
Molecular Weight1137.36 g/mol
Exact Mass1136.33
IUPAC Name3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide
SMILESCSC[C@H]1C(=O)N(C)C[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)CN(C)C(=O)[C@H](CSC)N(C)C2=O
InChIInChI=1S/C49H60N12O12S4/c1-56-21-31(55-44(69)40-36(63)18-27-14-10-12-16-29(27)53-40)42(67)51-20-38(65)61(6)49-48(73)60(5)33(24-75-8)46(71)57(2)22-30(54-43(68)39-35(62)17-26-13-9-11-15-28(26)52-39)41(66)50-19-37(64)58(3)34(25-76-77-49)47(72)59(4)32(23-74-7)45(56)70/h9-18,30-34,49,62-63H,19-25H2,1-8H3,(H,50,66)(H,51,67)(H,54,68)(H,55,69)/t30-,31-,32+,33+,34+,49+/m1/s1
InChIKeyDJBOTMFLNVWEDW-YMQQMFMFSA-N
XLogP-0.36
TPSA304.50 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[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]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[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]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide (CID 44581906) is 3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[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]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[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]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide is CSC[C@H]1C(=O)N(C)C[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)CN(C)C(=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]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide?
The InChIKey is DJBOTMFLNVWEDW-YMQQMFMFSA-N. The full InChI is InChI=1S/C49H60N12O12S4/c1-56-21-31(55-44(69)40-36(63)18-27-14-10-12-16-29(27)53-40)42(67)51-20-38(65)61(6)49-48(73)60(5)33(24-75-8)46(71)57(2)22-30(54-43(68)39-35(62)17-26-13-9-11-15-28(26)52-39)41(66)50-19-37(64)58(3)34(25-76-77-49)47(72)59(4)32(23-74-7)45(56)70/h9-18,30-34,49,62-63H,19-25H2,1-8H3,(H,50,66)(H,51,67)(H,54,68)(H,55,69)/t30-,31-,32+,33+,34+,49+/m1/s1.
What are the key properties of 3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide?
3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide has a molecular weight of 1137.36 g/mol, XLogP of -0.36, 8 rotatable bonds, 6 hydrogen bond donors, and 18 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]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide is sourced from PubChem (CID 44581906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).