methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate

C18H19N5O3S — CID 11661758

IUPACmethyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)[C@H](C)N)cc3)cc2[nH]1
InChIInChI=1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/t10-/m0/s1
InChIKeyGAOHLWCIAJNSEE-JTQLQIEISA-N
MW385.45 g/mol
LogP3.18
Rot. Bonds5

About methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate (PubChem CID 11661758) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
PubChem CID11661758
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Namemethyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)[C@H](C)N)cc3)cc2[nH]1
InChIInChI=1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/t10-/m0/s1
InChIKeyGAOHLWCIAJNSEE-JTQLQIEISA-N
XLogP3.18
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate (CID 11661758) is methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)[C@H](C)N)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is GAOHLWCIAJNSEE-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/t10-/m0/s1.
What are the key properties of methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 385.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11661758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).