methyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate

C25H27N3O6S2 — CID 177407514

IUPACmethyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate
SMILESCOC(=O)C1CSSC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCCC(=O)N1
InChIInChI=1S/C25H27N3O6S2/c1-33-24(31)21-14-36-35-13-20(23(30)26-11-10-22(29)27-21)28-25(32)34-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,19-21H,10-14H2,1H3,(H,26,30)(H,27,29)(H,28,32)/t20-,21?/m0/s1
InChIKeyQMEGQZBTGHXFGZ-BGERDNNASA-N
MW529.64 g/mol
LogP2.45
Rot. Bonds4

About methyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate

methyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate (PubChem CID 177407514) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is methyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate.

Molecular Properties

Compound Namemethyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate
PubChem CID177407514
Molecular FormulaC25H27N3O6S2
Molecular Weight529.64 g/mol
Exact Mass529.13
IUPAC Namemethyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate
SMILESCOC(=O)C1CSSC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCCC(=O)N1
InChIInChI=1S/C25H27N3O6S2/c1-33-24(31)21-14-36-35-13-20(23(30)26-11-10-22(29)27-21)28-25(32)34-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,19-21H,10-14H2,1H3,(H,26,30)(H,27,29)(H,28,32)/t20-,21?/m0/s1
InChIKeyQMEGQZBTGHXFGZ-BGERDNNASA-N
XLogP2.45
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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prop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate
CID 11614446
9H-fluoren-9-ylmethyl N-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)carbamate
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9H-fluoren-9-ylmethyl N-[(3R)-2,5-dioxooxolan-3-yl]carbamate
CID 102482315
methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-4-carboxylate
CID 11718644
methyl (3S,6S,9R,9aS)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 53386680
9H-fluoren-9-ylmethyl N-iodocarbamate
CID 118176347
9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
CID 162479031
9H-fluoren-9-ylmethyl N-[(3R,4S)-4-hydroxyoxolan-3-yl]carbamate
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9H-fluoren-9-ylmethyl N-(1-methoxy-2-methylpropyl)carbamate
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9H-fluoren-9-ylmethyl N-(oxolan-3-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of methyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate?
The IUPAC name of methyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate (CID 177407514) is methyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate.
What is the SMILES notation for methyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate?
The canonical SMILES for methyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate is COC(=O)C1CSSC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCCC(=O)N1.
What is the InChIKey of methyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate?
The InChIKey is QMEGQZBTGHXFGZ-BGERDNNASA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-33-24(31)21-14-36-35-13-20(23(30)26-11-10-22(29)27-21)28-25(32)34-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,19-21H,10-14H2,1H3,(H,26,30)(H,27,29)(H,28,32)/t20-,21?/m0/s1.
What are the key properties of methyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate?
methyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11R)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate is sourced from PubChem (CID 177407514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).