N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide

C27H29N5O2S — CID 51551101

IUPACN-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide
SMILESCCSc1nn(CC(=O)NCc2ccccc2)c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3
InChIInChI=1S/C27H29N5O2S/c1-4-27(3)15-19-13-9-10-14-20(19)23-22(27)24(34)32-25(29-23)31(30-26(32)35-5-2)17-21(33)28-16-18-11-7-6-8-12-18/h6-14H,4-5,15-17H2,1-3H3,(H,28,33)/t27-/m0/s1
InChIKeyNPYHJAUZFDNFFZ-MHZLTWQESA-N
MW487.63 g/mol
LogP4.21
Rot. Bonds7

About N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide

N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide (PubChem CID 51551101) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide
PubChem CID51551101
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC NameN-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide
SMILESCCSc1nn(CC(=O)NCc2ccccc2)c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3
InChIInChI=1S/C27H29N5O2S/c1-4-27(3)15-19-13-9-10-14-20(19)23-22(27)24(34)32-25(29-23)31(30-26(32)35-5-2)17-21(33)28-16-18-11-7-6-8-12-18/h6-14H,4-5,15-17H2,1-3H3,(H,28,33)/t27-/m0/s1
InChIKeyNPYHJAUZFDNFFZ-MHZLTWQESA-N
XLogP4.21
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide?
The IUPAC name of N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide (CID 51551101) is N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide is CCSc1nn(CC(=O)NCc2ccccc2)c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3.
What is the InChIKey of N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide?
The InChIKey is NPYHJAUZFDNFFZ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-4-27(3)15-19-13-9-10-14-20(19)23-22(27)24(34)32-25(29-23)31(30-26(32)35-5-2)17-21(33)28-16-18-11-7-6-8-12-18/h6-14H,4-5,15-17H2,1-3H3,(H,28,33)/t27-/m0/s1.
What are the key properties of N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide?
N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide has a molecular weight of 487.63 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide is sourced from PubChem (CID 51551101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).