(1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one

C19H35N3O2S2 — CID 58027948

IUPAC(1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one
SMILESCN[C@@]1(C)CSC[C@H]2CCCC[C@@H]2CSC[C@@](C)(C(=O)CN)NCC1=O
InChIInChI=1S/C19H35N3O2S2/c1-18(21-3)12-25-10-14-6-4-5-7-15(14)11-26-13-19(2,16(23)8-20)22-9-17(18)24/h14-15,21-22H,4-13,20H2,1-3H3/t14-,15-,18+,19+/m1/s1
InChIKeyIVYTVRCHAUGDCO-LTDCPUDJSA-N
MW401.64 g/mol
LogP1.70
Rot. Bonds3

About (1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one

(1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one (PubChem CID 58027948) has the molecular formula C19H35N3O2S2 and a molecular weight of 401.64 g/mol. Its IUPAC name is (1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one.

Molecular Properties

Compound Name(1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one
PubChem CID58027948
Molecular FormulaC19H35N3O2S2
Molecular Weight401.64 g/mol
Exact Mass401.22
IUPAC Name(1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one
SMILESCN[C@@]1(C)CSC[C@H]2CCCC[C@@H]2CSC[C@@](C)(C(=O)CN)NCC1=O
InChIInChI=1S/C19H35N3O2S2/c1-18(21-3)12-25-10-14-6-4-5-7-15(14)11-26-13-19(2,16(23)8-20)22-9-17(18)24/h14-15,21-22H,4-13,20H2,1-3H3/t14-,15-,18+,19+/m1/s1
InChIKeyIVYTVRCHAUGDCO-LTDCPUDJSA-N
XLogP1.70
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one?
The IUPAC name of (1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one (CID 58027948) is (1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one.
What is the SMILES notation for (1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one?
The canonical SMILES for (1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one is CN[C@@]1(C)CSC[C@H]2CCCC[C@@H]2CSC[C@@](C)(C(=O)CN)NCC1=O.
What is the InChIKey of (1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one?
The InChIKey is IVYTVRCHAUGDCO-LTDCPUDJSA-N. The full InChI is InChI=1S/C19H35N3O2S2/c1-18(21-3)12-25-10-14-6-4-5-7-15(14)11-26-13-19(2,16(23)8-20)22-9-17(18)24/h14-15,21-22H,4-13,20H2,1-3H3/t14-,15-,18+,19+/m1/s1.
What are the key properties of (1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one?
(1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one has a molecular weight of 401.64 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9R,13S)-5-(2-aminoacetyl)-5,9-dimethyl-9-(methylamino)-3,11-dithia-6-azabicyclo[11.4.0]heptadecan-8-one is sourced from PubChem (CID 58027948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).