methyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate

C25H31N5O7S3 — CID 53474885

IUPACmethyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSC)N(C)C(=O)[C@@H]1CSSC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N1C
InChIInChI=1S/C25H31N5O7S3/c1-29-17(24(35)30(2)18(12-38-4)25(36)37-3)13-40-39-11-16(22(33)26-10-20(29)32)28-23(34)21-19(31)9-14-7-5-6-8-15(14)27-21/h5-9,16-18,31H,10-13H2,1-4H3,(H,26,33)(H,28,34)/t16-,17+,18+/m1/s1
InChIKeySSNMADOPSZXXTG-SQNIBIBYSA-N
MW609.75 g/mol
LogP0.74
Rot. Bonds7

About methyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate

methyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate (PubChem CID 53474885) has the molecular formula C25H31N5O7S3 and a molecular weight of 609.75 g/mol. Its IUPAC name is methyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate
PubChem CID53474885
Molecular FormulaC25H31N5O7S3
Molecular Weight609.75 g/mol
Exact Mass609.14
IUPAC Namemethyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSC)N(C)C(=O)[C@@H]1CSSC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N1C
InChIInChI=1S/C25H31N5O7S3/c1-29-17(24(35)30(2)18(12-38-4)25(36)37-3)13-40-39-11-16(22(33)26-10-20(29)32)28-23(34)21-19(31)9-14-7-5-6-8-15(14)27-21/h5-9,16-18,31H,10-13H2,1-4H3,(H,26,33)(H,28,34)/t16-,17+,18+/m1/s1
InChIKeySSNMADOPSZXXTG-SQNIBIBYSA-N
XLogP0.74
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate (CID 53474885) is methyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate is COC(=O)[C@H](CSC)N(C)C(=O)[C@@H]1CSSC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N1C.
What is the InChIKey of methyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate?
The InChIKey is SSNMADOPSZXXTG-SQNIBIBYSA-N. The full InChI is InChI=1S/C25H31N5O7S3/c1-29-17(24(35)30(2)18(12-38-4)25(36)37-3)13-40-39-11-16(22(33)26-10-20(29)32)28-23(34)21-19(31)9-14-7-5-6-8-15(14)27-21/h5-9,16-18,31H,10-13H2,1-4H3,(H,26,33)(H,28,34)/t16-,17+,18+/m1/s1.
What are the key properties of methyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate?
methyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate has a molecular weight of 609.75 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(4R,10S)-10-[(3-hydroxyquinoline-2-carbonyl)amino]-5-methyl-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]-methylamino]-3-methylsulfanylpropanoate is sourced from PubChem (CID 53474885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).