(2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide

C21H24N6OS — CID 69313285

IUPAC(2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide
SMILESCC(C)[C@@H](N)C(=O)N[C@@H](C)c1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1
InChIInChI=1S/C21H24N6OS/c1-11(2)16(22)19(28)25-12(3)13-6-5-7-14(8-13)20-26-17-18-15(24-10-27(18)4)9-23-21(17)29-20/h5-12,16H,22H2,1-4H3,(H,25,28)/t12-,16+/m0/s1
InChIKeyMYHGTNZRPDCVGN-BLLLJJGKSA-N
MW408.53 g/mol
LogP3.41
Rot. Bonds5

About (2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide

(2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide (PubChem CID 69313285) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide
PubChem CID69313285
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name(2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide
SMILESCC(C)[C@@H](N)C(=O)N[C@@H](C)c1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1
InChIInChI=1S/C21H24N6OS/c1-11(2)16(22)19(28)25-12(3)13-6-5-7-14(8-13)20-26-17-18-15(24-10-27(18)4)9-23-21(17)29-20/h5-12,16H,22H2,1-4H3,(H,25,28)/t12-,16+/m0/s1
InChIKeyMYHGTNZRPDCVGN-BLLLJJGKSA-N
XLogP3.41
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide?
The IUPAC name of (2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide (CID 69313285) is (2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide.
What is the SMILES notation for (2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide?
The canonical SMILES for (2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide is CC(C)[C@@H](N)C(=O)N[C@@H](C)c1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1.
What is the InChIKey of (2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide?
The InChIKey is MYHGTNZRPDCVGN-BLLLJJGKSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-11(2)16(22)19(28)25-12(3)13-6-5-7-14(8-13)20-26-17-18-15(24-10-27(18)4)9-23-21(17)29-20/h5-12,16H,22H2,1-4H3,(H,25,28)/t12-,16+/m0/s1.
What are the key properties of (2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide?
(2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide has a molecular weight of 408.53 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]butanamide is sourced from PubChem (CID 69313285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).