tert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate

C42H64N2O6S2 — CID 70401421

IUPACtert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)CCSCCCCCCCCCCSCCC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C42H64N2O6S2/c1-41(2,3)49-39(47)43-35(31-33-21-15-13-16-22-33)37(45)25-29-51-27-19-11-9-7-8-10-12-20-28-52-30-26-38(46)36(32-34-23-17-14-18-24-34)44-40(48)50-42(4,5)6/h13-18,21-24,35-36H,7-12,19-20,25-32H2,1-6H3,(H,43,47)(H,44,48)
InChIKeyGOCXNNSCLBERIH-UHFFFAOYSA-N
MW757.12 g/mol
LogP9.76
Rot. Bonds25

About tert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate

tert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate (PubChem CID 70401421) has the molecular formula C42H64N2O6S2 and a molecular weight of 757.12 g/mol. Its IUPAC name is tert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate
PubChem CID70401421
Molecular FormulaC42H64N2O6S2
Molecular Weight757.12 g/mol
Exact Mass756.42
IUPAC Nametert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)CCSCCCCCCCCCCSCCC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C42H64N2O6S2/c1-41(2,3)49-39(47)43-35(31-33-21-15-13-16-22-33)37(45)25-29-51-27-19-11-9-7-8-10-12-20-28-52-30-26-38(46)36(32-34-23-17-14-18-24-34)44-40(48)50-42(4,5)6/h13-18,21-24,35-36H,7-12,19-20,25-32H2,1-6H3,(H,43,47)(H,44,48)
InChIKeyGOCXNNSCLBERIH-UHFFFAOYSA-N
XLogP9.76
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.12
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate with MolForge

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Related Compounds

{(S)-1-[(R)-1-(8-Methanesulfonyl-octylcarbamoyl)-1-methyl-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 44290558
Dipeptide nitrile, 7
CID 70701943
Dipeptide nitrile, 8
CID 70701945
tert-butyl N-[(1S)-1-benzyl-2-oxo-2-[(2S)-3-oxo-2-phenylsulfanyl-pyrrolidin-1-yl]ethyl]carbamate
CID 481610
tert-butyl N-[(1S)-1-benzyl-2-oxo-2-[(2R)-3-oxo-2-phenylsulfanyl-pyrrolidin-1-yl]ethyl]carbamate
CID 481611
{(S)-1-[(R)-1-(8-Carbamoyl-octylcarbamoyl)-1-methyl-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 9851237
deamino-Orn-Phe-Phe-Gly-Leu-Met-NH2
CID 10055612
{(S)-1-[(R)-1-(8-Dimethylcarbamoyl-octylcarbamoyl)-1-methyl-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 10555683
[(S)-1-(1-Methyl-1-nonylcarbamoyl-2-phenyl-ethylcarbamoyl)-2-phenyl-ethyl]-carbamic acid tert-butyl ester
CID 10650335
tert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10722506
Boc-Phe-Leu-Cha-butanoyl
CID 15615049
deamino-Dab-Phe-Phe-Gly-Leu-Met-NH2
CID 15931129

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate (CID 70401421) is tert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)CCSCCCCCCCCCCSCCC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
The InChIKey is GOCXNNSCLBERIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N2O6S2/c1-41(2,3)49-39(47)43-35(31-33-21-15-13-16-22-33)37(45)25-29-51-27-19-11-9-7-8-10-12-20-28-52-30-26-38(46)36(32-34-23-17-14-18-24-34)44-40(48)50-42(4,5)6/h13-18,21-24,35-36H,7-12,19-20,25-32H2,1-6H3,(H,43,47)(H,44,48).
What are the key properties of tert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
tert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate has a molecular weight of 757.12 g/mol, XLogP of 9.76, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 70401421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).