(2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide

C31H40N2O4S — CID 11455457

IUPAC(2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide
SMILESC[C@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)[C@@H](C)CC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C31H40N2O4S/c1-22(17-28(34)33-27-18-26-15-16-31(27,30(26,3)4)21-38(33,36)37)23(2)29(35)32(19-24-11-7-5-8-12-24)20-25-13-9-6-10-14-25/h5-14,22-23,26-27H,15-21H2,1-4H3/t22-,23-,26-,27-,31-/m0/s1
InChIKeyBEPWJCBGRKXLQG-RKISSATPSA-N
MW536.74 g/mol
LogP5.24
Rot. Bonds8

About (2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide

(2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide (PubChem CID 11455457) has the molecular formula C31H40N2O4S and a molecular weight of 536.74 g/mol. Its IUPAC name is (2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide.

Molecular Properties

Compound Name(2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide
PubChem CID11455457
Molecular FormulaC31H40N2O4S
Molecular Weight536.74 g/mol
Exact Mass536.27
IUPAC Name(2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide
SMILESC[C@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)[C@@H](C)CC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C31H40N2O4S/c1-22(17-28(34)33-27-18-26-15-16-31(27,30(26,3)4)21-38(33,36)37)23(2)29(35)32(19-24-11-7-5-8-12-24)20-25-13-9-6-10-14-25/h5-14,22-23,26-27H,15-21H2,1-4H3/t22-,23-,26-,27-,31-/m0/s1
InChIKeyBEPWJCBGRKXLQG-RKISSATPSA-N
XLogP5.24
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide?
The IUPAC name of (2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide (CID 11455457) is (2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide.
What is the SMILES notation for (2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide?
The canonical SMILES for (2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide is C[C@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)[C@@H](C)CC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide?
The InChIKey is BEPWJCBGRKXLQG-RKISSATPSA-N. The full InChI is InChI=1S/C31H40N2O4S/c1-22(17-28(34)33-27-18-26-15-16-31(27,30(26,3)4)21-38(33,36)37)23(2)29(35)32(19-24-11-7-5-8-12-24)20-25-13-9-6-10-14-25/h5-14,22-23,26-27H,15-21H2,1-4H3/t22-,23-,26-,27-,31-/m0/s1.
What are the key properties of (2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide?
(2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide has a molecular weight of 536.74 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide is sourced from PubChem (CID 11455457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).