benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate

C40H57N3O7S — CID 141320160

IUPACbenzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)S(=O)(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C2
InChIInChI=1S/C40H57N3O7S/c1-39(2)32-22-23-40(39,3)35(26-32)42-36(44)34(25-29-15-7-4-8-16-29)51(47,48)43-33(37(45)49-27-30-17-9-5-10-18-30)21-13-14-24-41-38(46)50-28-31-19-11-6-12-20-31/h5-6,9-12,17-20,29,32-35,43H,4,7-8,13-16,21-28H2,1-3H3,(H,41,46)(H,42,44)/t32-,33-,34-,35-,40+/m0/s1
InChIKeyJTDNGDWYPZBCEK-MDAOHFTBSA-N
MW723.98 g/mol
LogP6.78
Rot. Bonds17

About benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate

benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 141320160) has the molecular formula C40H57N3O7S and a molecular weight of 723.98 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID141320160
Molecular FormulaC40H57N3O7S
Molecular Weight723.98 g/mol
Exact Mass723.39
IUPAC Namebenzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)S(=O)(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C2
InChIInChI=1S/C40H57N3O7S/c1-39(2)32-22-23-40(39,3)35(26-32)42-36(44)34(25-29-15-7-4-8-16-29)51(47,48)43-33(37(45)49-27-30-17-9-5-10-18-30)21-13-14-24-41-38(46)50-28-31-19-11-6-12-20-31/h5-6,9-12,17-20,29,32-35,43H,4,7-8,13-16,21-28H2,1-3H3,(H,41,46)(H,42,44)/t32-,33-,34-,35-,40+/m0/s1
InChIKeyJTDNGDWYPZBCEK-MDAOHFTBSA-N
XLogP6.78
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.98
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

tert-butyl N-[(Z,5S,8R)-8-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-fluoro-1,12-bis(phenylmethoxycarbonylamino)dodec-6-en-5-yl]carbamate
CID 44185885
benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 68549017
Benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate
CID 87950744
benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate
CID 155628371
3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate
CID 170438810
3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate
CID 170438813
tert-butyl (10S)-11-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-11-oxo-10-(phenylmethoxycarbonylamino)undecanoate
CID 10603895
tert-butyl (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate
CID 10698897
tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate
CID 10745979
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11039307
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 11061404
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate
CID 66573623

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 141320160) is benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate is CC1(C)[C@H]2CC[C@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)S(=O)(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is JTDNGDWYPZBCEK-MDAOHFTBSA-N. The full InChI is InChI=1S/C40H57N3O7S/c1-39(2)32-22-23-40(39,3)35(26-32)42-36(44)34(25-29-15-7-4-8-16-29)51(47,48)43-33(37(45)49-27-30-17-9-5-10-18-30)21-13-14-24-41-38(46)50-28-31-19-11-6-12-20-31/h5-6,9-12,17-20,29,32-35,43H,4,7-8,13-16,21-28H2,1-3H3,(H,41,46)(H,42,44)/t32-,33-,34-,35-,40+/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 723.98 g/mol, XLogP of 6.78, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 141320160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).