(3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide

C20H33N3O7S — CID 70994691

IUPAC(3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CO[C@@H]2CCCC[C@H]2O1)C(=O)N[C@H]1CC[C@@H](C)N(S(C)(=O)=O)CC1=O
InChIInChI=1S/C20H33N3O7S/c1-12-8-9-14(15(24)10-23(12)31(3,27)28)22-19(25)13(2)21-20(26)18-11-29-16-6-4-5-7-17(16)30-18/h12-14,16-18H,4-11H2,1-3H3,(H,21,26)(H,22,25)/t12-,13+,14+,16-,17-,18-/m1/s1
InChIKeyUHIBZOGAZFQKJD-VVFUYJBOSA-N
MW459.57 g/mol
LogP-0.28
Rot. Bonds5

About (3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide

(3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide (PubChem CID 70994691) has the molecular formula C20H33N3O7S and a molecular weight of 459.57 g/mol. Its IUPAC name is (3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide.

Molecular Properties

Compound Name(3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide
PubChem CID70994691
Molecular FormulaC20H33N3O7S
Molecular Weight459.57 g/mol
Exact Mass459.20
IUPAC Name(3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CO[C@@H]2CCCC[C@H]2O1)C(=O)N[C@H]1CC[C@@H](C)N(S(C)(=O)=O)CC1=O
InChIInChI=1S/C20H33N3O7S/c1-12-8-9-14(15(24)10-23(12)31(3,27)28)22-19(25)13(2)21-20(26)18-11-29-16-6-4-5-7-17(16)30-18/h12-14,16-18H,4-11H2,1-3H3,(H,21,26)(H,22,25)/t12-,13+,14+,16-,17-,18-/m1/s1
InChIKeyUHIBZOGAZFQKJD-VVFUYJBOSA-N
XLogP-0.28
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide?
The IUPAC name of (3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide (CID 70994691) is (3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide.
What is the SMILES notation for (3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide?
The canonical SMILES for (3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide is C[C@H](NC(=O)[C@H]1CO[C@@H]2CCCC[C@H]2O1)C(=O)N[C@H]1CC[C@@H](C)N(S(C)(=O)=O)CC1=O.
What is the InChIKey of (3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide?
The InChIKey is UHIBZOGAZFQKJD-VVFUYJBOSA-N. The full InChI is InChI=1S/C20H33N3O7S/c1-12-8-9-14(15(24)10-23(12)31(3,27)28)22-19(25)13(2)21-20(26)18-11-29-16-6-4-5-7-17(16)30-18/h12-14,16-18H,4-11H2,1-3H3,(H,21,26)(H,22,25)/t12-,13+,14+,16-,17-,18-/m1/s1.
What are the key properties of (3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide?
(3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide has a molecular weight of 459.57 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aR)-N-[(2S)-1-[[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]amino]-1-oxopropan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxamide is sourced from PubChem (CID 70994691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).