benzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate

C48H52N6O6S2 — CID 91937719

IUPACbenzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate
SMILESO=C(NC(CCCCCSSCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12)C(=O)Nc1cccc2cccnc12)OCc1ccccc1
InChIInChI=1S/C48H52N6O6S2/c55-45(51-39-27-13-21-37-23-15-29-49-43(37)39)41(53-47(57)59-33-35-17-5-1-6-18-35)25-9-3-11-31-61-62-32-12-4-10-26-42(54-48(58)60-34-36-19-7-2-8-20-36)46(56)52-40-28-14-22-38-24-16-30-50-44(38)40/h1-2,5-8,13-24,27-30,41-42H,3-4,9-12,25-26,31-34H2,(H,51,55)(H,52,56)(H,53,57)(H,54,58)/t41-,42?/m0/s1
InChIKeyXQPDEMOFEZWKBH-DYJLHVNUSA-N
MW873.11 g/mol
LogP10.45
Rot. Bonds23

About benzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate

benzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate (PubChem CID 91937719) has the molecular formula C48H52N6O6S2 and a molecular weight of 873.11 g/mol. Its IUPAC name is benzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate
PubChem CID91937719
Molecular FormulaC48H52N6O6S2
Molecular Weight873.11 g/mol
Exact Mass872.34
IUPAC Namebenzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate
SMILESO=C(NC(CCCCCSSCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12)C(=O)Nc1cccc2cccnc12)OCc1ccccc1
InChIInChI=1S/C48H52N6O6S2/c55-45(51-39-27-13-21-37-23-15-29-49-43(37)39)41(53-47(57)59-33-35-17-5-1-6-18-35)25-9-3-11-31-61-62-32-12-4-10-26-42(54-48(58)60-34-36-19-7-2-8-20-36)46(56)52-40-28-14-22-38-24-16-30-50-44(38)40/h1-2,5-8,13-24,27-30,41-42H,3-4,9-12,25-26,31-34H2,(H,51,55)(H,52,56)(H,53,57)(H,54,58)/t41-,42?/m0/s1
InChIKeyXQPDEMOFEZWKBH-DYJLHVNUSA-N
XLogP10.45
TPSA160.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.11
LogP ≤ 510.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate with MolForge

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Related Compounds

(S)-benzyl 8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-ylcarbamate
CID 9956086
[6-Hydroxycarbamoyl-1-(quinolin-8-ylcarbamoyl)-hexyl]-carbamic acid benzyl ester
CID 9804482
(S)-benzyl 8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-ylcarbamate
CID 11155508
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate
CID 155510715
Z-L-Am7(Ac)-QA (1)
CID 91937716
Z-L-Am7(AcEtMe)-QA (2)
CID 91937717
Z-L-Am7(betaMe)-QA (3)
CID 91937718
benzyl N-[(2S)-1-(naphthalen-1-ylamino)-1-oxo-8-(pyridin-2-yldisulfanyl)octan-2-yl]carbamate
CID 60145504
benzyl N-[(2S)-1-oxo-1-(2-phenylanilino)-8-(pyridin-2-yldisulfanyl)octan-2-yl]carbamate
CID 60145643
benzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 72725440
benzyl (2S)-2-[[(2S)-5-[[2-[[9-[3-[methyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]propylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 72725488
benzyl (2S)-2-[[(2S)-5-[[2-[[9-[4-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]butylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 72725489

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate (CID 91937719) is benzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate is O=C(NC(CCCCCSSCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12)C(=O)Nc1cccc2cccnc12)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate?
The InChIKey is XQPDEMOFEZWKBH-DYJLHVNUSA-N. The full InChI is InChI=1S/C48H52N6O6S2/c55-45(51-39-27-13-21-37-23-15-29-49-43(37)39)41(53-47(57)59-33-35-17-5-1-6-18-35)25-9-3-11-31-61-62-32-12-4-10-26-42(54-48(58)60-34-36-19-7-2-8-20-36)46(56)52-40-28-14-22-38-24-16-30-50-44(38)40/h1-2,5-8,13-24,27-30,41-42H,3-4,9-12,25-26,31-34H2,(H,51,55)(H,52,56)(H,53,57)(H,54,58)/t41-,42?/m0/s1.
What are the key properties of benzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate?
benzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate has a molecular weight of 873.11 g/mol, XLogP of 10.45, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-oxo-7-[[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate is sourced from PubChem (CID 91937719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).