tert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

C34H47ClN4O7S — CID 126685310

IUPACtert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CCC1CN(C(=O)OC(C)(C)C)C2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C34H47ClN4O7S/c1-22(2)29(24-13-16-25(35)17-14-24)30(37-32(41)45-6)31(40)36-28-12-8-7-10-23(28)15-18-27-20-38(33(42)46-34(3,4)5)26-11-9-19-47(43,44)39(27)21-26/h7-8,10,12-14,16-17,22,26-27,29-30H,9,11,15,18-21H2,1-6H3,(H,36,40)(H,37,41)/t26?,27?,29-,30+/m1/s1
InChIKeyVPPARYJDWWDSQS-UUDNOGFPSA-N
MW691.29 g/mol
LogP5.79
Rot. Bonds9

About tert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

tert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (PubChem CID 126685310) has the molecular formula C34H47ClN4O7S and a molecular weight of 691.29 g/mol. Its IUPAC name is tert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
PubChem CID126685310
Molecular FormulaC34H47ClN4O7S
Molecular Weight691.29 g/mol
Exact Mass690.29
IUPAC Nametert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CCC1CN(C(=O)OC(C)(C)C)C2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C34H47ClN4O7S/c1-22(2)29(24-13-16-25(35)17-14-24)30(37-32(41)45-6)31(40)36-28-12-8-7-10-23(28)15-18-27-20-38(33(42)46-34(3,4)5)26-11-9-19-47(43,44)39(27)21-26/h7-8,10,12-14,16-17,22,26-27,29-30H,9,11,15,18-21H2,1-6H3,(H,36,40)(H,37,41)/t26?,27?,29-,30+/m1/s1
InChIKeyVPPARYJDWWDSQS-UUDNOGFPSA-N
XLogP5.79
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.29
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The IUPAC name of tert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (CID 126685310) is tert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.
What is the SMILES notation for tert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The canonical SMILES for tert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is COC(=O)N[C@H](C(=O)Nc1ccccc1CCC1CN(C(=O)OC(C)(C)C)C2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of tert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The InChIKey is VPPARYJDWWDSQS-UUDNOGFPSA-N. The full InChI is InChI=1S/C34H47ClN4O7S/c1-22(2)29(24-13-16-25(35)17-14-24)30(37-32(41)45-6)31(40)36-28-12-8-7-10-23(28)15-18-27-20-38(33(42)46-34(3,4)5)26-11-9-19-47(43,44)39(27)21-26/h7-8,10,12-14,16-17,22,26-27,29-30H,9,11,15,18-21H2,1-6H3,(H,36,40)(H,37,41)/t26?,27?,29-,30+/m1/s1.
What are the key properties of tert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
tert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate has a molecular weight of 691.29 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is sourced from PubChem (CID 126685310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).