tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate

C49H50N8O5S3 — CID 86590791

IUPACtert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate
SMILESCSc1sc(C(N)=NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)NCCCCc2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1
InChIInChI=1S/C49H50N8O5S3/c1-33-19-17-28-39(43(33)34-20-18-27-38(31-34)65(60,61)41-32-40(64-45(41)63-5)44(50)53-47(59)62-48(2,3)4)52-46(58)51-30-16-15-29-42-54-56-57(55-42)49(35-21-9-6-10-22-35,36-23-11-7-12-24-36)37-25-13-8-14-26-37/h6-14,17-28,31-32H,15-16,29-30H2,1-5H3,(H2,50,53,59)(H2,51,52,58)
InChIKeyJVDSZQBEVVDYRP-UHFFFAOYSA-N
MW927.19 g/mol
LogP9.89
Rot. Bonds15

About tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate

tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate (PubChem CID 86590791) has the molecular formula C49H50N8O5S3 and a molecular weight of 927.19 g/mol. Its IUPAC name is tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate
PubChem CID86590791
Molecular FormulaC49H50N8O5S3
Molecular Weight927.19 g/mol
Exact Mass926.31
IUPAC Nametert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate
SMILESCSc1sc(C(N)=NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)NCCCCc2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1
InChIInChI=1S/C49H50N8O5S3/c1-33-19-17-28-39(43(33)34-20-18-27-38(31-34)65(60,61)41-32-40(64-45(41)63-5)44(50)53-47(59)62-48(2,3)4)52-46(58)51-30-16-15-29-42-54-56-57(55-42)49(35-21-9-6-10-22-35,36-23-11-7-12-24-36)37-25-13-8-14-26-37/h6-14,17-28,31-32H,15-16,29-30H2,1-5H3,(H2,50,53,59)(H2,51,52,58)
InChIKeyJVDSZQBEVVDYRP-UHFFFAOYSA-N
XLogP9.89
TPSA183.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.19
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid
CID 142985664
ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate
CID 68953129
(2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid
CID 58700465
[4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
CID 152773149
[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[3-[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]anilino]-2-oxoethyl] methanesulfonate
CID 135980707
[4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
CID 172768561
11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane
CID 161372647
2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium
CID 147495372
tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate
CID 59733687
6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid
CID 173202536
methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid)
CID 10010840
tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
CID 87900256

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate (CID 86590791) is tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate is CSc1sc(C(N)=NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)NCCCCc2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1.
What is the InChIKey of tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate?
The InChIKey is JVDSZQBEVVDYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N8O5S3/c1-33-19-17-28-39(43(33)34-20-18-27-38(31-34)65(60,61)41-32-40(64-45(41)63-5)44(50)53-47(59)62-48(2,3)4)52-46(58)51-30-16-15-29-42-54-56-57(55-42)49(35-21-9-6-10-22-35,36-23-11-7-12-24-36)37-25-13-8-14-26-37/h6-14,17-28,31-32H,15-16,29-30H2,1-5H3,(H2,50,53,59)(H2,51,52,58).
What are the key properties of tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate?
tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate has a molecular weight of 927.19 g/mol, XLogP of 9.89, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate is sourced from PubChem (CID 86590791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).