3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide

C50H62N12O12S4 — CID 25207969

IUPAC3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-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]2CSSC[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/C50H62N12O12S4/c1-57-21-31(55-45(69)41-37(63)17-27-13-9-11-15-29(27)53-41)43(67)51-19-39(65)60(4)36-26-78-77-25-35(49(73)61(5)33(23-75-7)47(57)71)59(3)40(66)20-52-44(68)32(22-58(2)48(72)34(24-76-8)62(6)50(36)74)56-46(70)42-38(64)18-28-14-10-12-16-30(28)54-42/h9-18,31-36,63-64H,19-26H2,1-8H3,(H,51,67)(H,52,68)(H,55,69)(H,56,70)/t31-,32-,33+,34+,35+,36+/m1/s1
InChIKeyYCQHTDAMXMBTPC-XYTQFZDWSA-N
MW1151.39 g/mol
LogP-0.32
Rot. Bonds8

About 3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide

3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide (PubChem CID 25207969) has the molecular formula C50H62N12O12S4 and a molecular weight of 1151.39 g/mol. Its IUPAC name is 3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
PubChem CID25207969
Molecular FormulaC50H62N12O12S4
Molecular Weight1151.39 g/mol
Exact Mass1150.35
IUPAC Name3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-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]2CSSC[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/C50H62N12O12S4/c1-57-21-31(55-45(69)41-37(63)17-27-13-9-11-15-29(27)53-41)43(67)51-19-39(65)60(4)36-26-78-77-25-35(49(73)61(5)33(23-75-7)47(57)71)59(3)40(66)20-52-44(68)32(22-58(2)48(72)34(24-76-8)62(6)50(36)74)56-46(70)42-38(64)18-28-14-10-12-16-30(28)54-42/h9-18,31-36,63-64H,19-26H2,1-8H3,(H,51,67)(H,52,68)(H,55,69)(H,56,70)/t31-,32-,33+,34+,35+,36+/m1/s1
InChIKeyYCQHTDAMXMBTPC-XYTQFZDWSA-N
XLogP-0.32
TPSA304.50 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.39
LogP ≤ 5-0.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide (CID 25207969) is 3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-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]2CSSC[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-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide?
The InChIKey is YCQHTDAMXMBTPC-XYTQFZDWSA-N. The full InChI is InChI=1S/C50H62N12O12S4/c1-57-21-31(55-45(69)41-37(63)17-27-13-9-11-15-29(27)53-41)43(67)51-19-39(65)60(4)36-26-78-77-25-35(49(73)61(5)33(23-75-7)47(57)71)59(3)40(66)20-52-44(68)32(22-58(2)48(72)34(24-76-8)62(6)50(36)74)56-46(70)42-38(64)18-28-14-10-12-16-30(28)54-42/h9-18,31-36,63-64H,19-26H2,1-8H3,(H,51,67)(H,52,68)(H,55,69)(H,56,70)/t31-,32-,33+,34+,35+,36+/m1/s1.
What are the key properties of 3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide?
3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide has a molecular weight of 1151.39 g/mol, XLogP of -0.32, 8 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(1R,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-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide is sourced from PubChem (CID 25207969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).