CID 176784769

C56H58N11O7Se — CID 176784769

IUPAC—
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)cc2COCc2cn([Se])nn2)cc1
InChIInChI=1S/C56H58N11O7Se/c1-5-6-19-48-62-50-51(45-17-11-12-18-47(45)61-52(50)57)66(48)27-35-20-23-38(24-21-35)60-55(70)73-30-36-22-25-39(26-37(36)29-72-31-40-28-67(75)65-64-40)59-53(68)34(4)58-54(69)49(33(2)3)63-56(71)74-32-46-43-15-9-7-13-41(43)42-14-8-10-16-44(42)46/h7-18,20-26,28,33-34,46,49H,5-6,19,27,29-32H2,1-4H3,(H2,57,61)(H,58,69)(H,59,68)(H,60,70)(H,63,71)/t34-,49-/m0/s1
InChIKeyMFNUWGIJBZOZJS-KNFQSGROSA-N
MW1076.11 g/mol
LogP8.55
Rot. Bonds20

About CID 176784769

CID 176784769 (PubChem CID 176784769) has the molecular formula C56H58N11O7Se and a molecular weight of 1076.11 g/mol.

Molecular Properties

Compound NameCID 176784769
PubChem CID176784769
Molecular FormulaC56H58N11O7Se
Molecular Weight1076.11 g/mol
Exact Mass1076.37
IUPAC Name—
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)cc2COCc2cn([Se])nn2)cc1
InChIInChI=1S/C56H58N11O7Se/c1-5-6-19-48-62-50-51(45-17-11-12-18-47(45)61-52(50)57)66(48)27-35-20-23-38(24-21-35)60-55(70)73-30-36-22-25-39(26-37(36)29-72-31-40-28-67(75)65-64-40)59-53(68)34(4)58-54(69)49(33(2)3)63-56(71)74-32-46-43-15-9-7-13-41(43)42-14-8-10-16-44(42)46/h7-18,20-26,28,33-34,46,49H,5-6,19,27,29-32H2,1-4H3,(H2,57,61)(H,58,69)(H,59,68)(H,60,70)(H,63,71)/t34-,49-/m0/s1
InChIKeyMFNUWGIJBZOZJS-KNFQSGROSA-N
XLogP8.55
TPSA231.53 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.11
LogP ≤ 58.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)-3-methylanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155321132
5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid
CID 175426773
4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
CID 164586449
tert-butyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
CID 71472212
2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid
CID 164869605
2-butyl-1-[(4-ethylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 134510359
[4-(tert-butylamino)phenyl]methyl N-[[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
CID 138645232
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 177370131
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;5-(5-aminopentyl)-3-pentylquinolin-2-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl phenyl carbonate
CID 167658705
2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
CID 140918542
[4-[(4-amino-2-butyl-7-carboxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium
CID 170429826

Frequently Asked Questions

What is the IUPAC name of CID 176784769?
The IUPAC name of CID 176784769 (CID 176784769) is not available.
What is the SMILES notation for CID 176784769?
The canonical SMILES for CID 176784769 is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)cc2COCc2cn([Se])nn2)cc1.
What is the InChIKey of CID 176784769?
The InChIKey is MFNUWGIJBZOZJS-KNFQSGROSA-N. The full InChI is InChI=1S/C56H58N11O7Se/c1-5-6-19-48-62-50-51(45-17-11-12-18-47(45)61-52(50)57)66(48)27-35-20-23-38(24-21-35)60-55(70)73-30-36-22-25-39(26-37(36)29-72-31-40-28-67(75)65-64-40)59-53(68)34(4)58-54(69)49(33(2)3)63-56(71)74-32-46-43-15-9-7-13-41(43)42-14-8-10-16-44(42)46/h7-18,20-26,28,33-34,46,49H,5-6,19,27,29-32H2,1-4H3,(H2,57,61)(H,58,69)(H,59,68)(H,60,70)(H,63,71)/t34-,49-/m0/s1.
What are the key properties of CID 176784769?
CID 176784769 has a molecular weight of 1076.11 g/mol, XLogP of 8.55, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176784769 is sourced from PubChem (CID 176784769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).