methyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate

C20H27N7O5S2 — CID 70306846

IUPACmethyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate
SMILESCOC(=O)[C@H](C(N)(N)C(=O)Cc1nnc(CCCNC2=NCCN2)s1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H27N7O5S2/c1-32-18(29)17(34(30,31)13-6-3-2-4-7-13)20(21,22)14(28)12-16-27-26-15(33-16)8-5-9-23-19-24-10-11-25-19/h2-4,6-7,17H,5,8-12,21-22H2,1H3,(H2,23,24,25)/t17-/m1/s1
InChIKeyFCKRYIUDGQETNG-QGZVFWFLSA-N
MW509.61 g/mol
LogP-1.24
Rot. Bonds11

About methyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate

methyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate (PubChem CID 70306846) has the molecular formula C20H27N7O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is methyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate
PubChem CID70306846
Molecular FormulaC20H27N7O5S2
Molecular Weight509.61 g/mol
Exact Mass509.15
IUPAC Namemethyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate
SMILESCOC(=O)[C@H](C(N)(N)C(=O)Cc1nnc(CCCNC2=NCCN2)s1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H27N7O5S2/c1-32-18(29)17(34(30,31)13-6-3-2-4-7-13)20(21,22)14(28)12-16-27-26-15(33-16)8-5-9-23-19-24-10-11-25-19/h2-4,6-7,17H,5,8-12,21-22H2,1H3,(H2,23,24,25)/t17-/m1/s1
InChIKeyFCKRYIUDGQETNG-QGZVFWFLSA-N
XLogP-1.24
TPSA191.75 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate?
The IUPAC name of methyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate (CID 70306846) is methyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate.
What is the SMILES notation for methyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate?
The canonical SMILES for methyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate is COC(=O)[C@H](C(N)(N)C(=O)Cc1nnc(CCCNC2=NCCN2)s1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate?
The InChIKey is FCKRYIUDGQETNG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N7O5S2/c1-32-18(29)17(34(30,31)13-6-3-2-4-7-13)20(21,22)14(28)12-16-27-26-15(33-16)8-5-9-23-19-24-10-11-25-19/h2-4,6-7,17H,5,8-12,21-22H2,1H3,(H2,23,24,25)/t17-/m1/s1.
What are the key properties of methyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate?
methyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate has a molecular weight of 509.61 g/mol, XLogP of -1.24, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-diamino-2-(benzenesulfonyl)-5-[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]-4-oxopentanoate is sourced from PubChem (CID 70306846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).