N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C27H31N3O4S — CID 100644476

IUPACN-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C27H31N3O4S/c1-19(2)28-27(32)20(3)29(18-21-10-5-4-6-11-21)25(31)16-9-17-30-23-14-7-12-22-13-8-15-24(26(22)23)35(30,33)34/h4-8,10-15,19-20H,9,16-18H2,1-3H3,(H,28,32)/t20-/m1/s1
InChIKeyRNAMYNMNAHRZIB-HXUWFJFHSA-N
MW493.63 g/mol
LogP4.07
Rot. Bonds9

About N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100644476) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID100644476
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C27H31N3O4S/c1-19(2)28-27(32)20(3)29(18-21-10-5-4-6-11-21)25(31)16-9-17-30-23-14-7-12-22-13-8-15-24(26(22)23)35(30,33)34/h4-8,10-15,19-20H,9,16-18H2,1-3H3,(H,28,32)/t20-/m1/s1
InChIKeyRNAMYNMNAHRZIB-HXUWFJFHSA-N
XLogP4.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132676716
N-[(3-chlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133201407
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100724364
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125045481
N-[(3,4-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100702522
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide
CID 100572323
2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132731411
N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100646044
N-[(2,6-dichlorophenyl)methyl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100543643
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 132679621
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132681054
2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide
CID 132626481

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100644476) is N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is RNAMYNMNAHRZIB-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-19(2)28-27(32)20(3)29(18-21-10-5-4-6-11-21)25(31)16-9-17-30-23-14-7-12-22-13-8-15-24(26(22)23)35(30,33)34/h4-8,10-15,19-20H,9,16-18H2,1-3H3,(H,28,32)/t20-/m1/s1.
What are the key properties of N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 493.63 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100644476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).