(2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide

C19H36N2O4S — CID 45361674

IUPAC(2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)C1CC[C@@]2(C)CC[C@H](NS(C)(=O)=O)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C19H36N2O4S/c1-11(2)20-18(23)12(3)14-7-9-19(5)10-8-15(21-26(6,24)25)13(4)16(19)17(14)22/h11-17,21-22H,7-10H2,1-6H3,(H,20,23)/t12-,13+,14?,15-,16+,17-,19-/m0/s1
InChIKeyDDJZOTPNZIHCHA-QWDDEANJSA-N
MW388.57 g/mol
LogP1.89
Rot. Bonds5

About (2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide

(2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide (PubChem CID 45361674) has the molecular formula C19H36N2O4S and a molecular weight of 388.57 g/mol. Its IUPAC name is (2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide
PubChem CID45361674
Molecular FormulaC19H36N2O4S
Molecular Weight388.57 g/mol
Exact Mass388.24
IUPAC Name(2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)C1CC[C@@]2(C)CC[C@H](NS(C)(=O)=O)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C19H36N2O4S/c1-11(2)20-18(23)12(3)14-7-9-19(5)10-8-15(21-26(6,24)25)13(4)16(19)17(14)22/h11-17,21-22H,7-10H2,1-6H3,(H,20,23)/t12-,13+,14?,15-,16+,17-,19-/m0/s1
InChIKeyDDJZOTPNZIHCHA-QWDDEANJSA-N
XLogP1.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.57
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide (CID 45361674) is (2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](C)C1CC[C@@]2(C)CC[C@H](NS(C)(=O)=O)[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide?
The InChIKey is DDJZOTPNZIHCHA-QWDDEANJSA-N. The full InChI is InChI=1S/C19H36N2O4S/c1-11(2)20-18(23)12(3)14-7-9-19(5)10-8-15(21-26(6,24)25)13(4)16(19)17(14)22/h11-17,21-22H,7-10H2,1-6H3,(H,20,23)/t12-,13+,14?,15-,16+,17-,19-/m0/s1.
What are the key properties of (2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide?
(2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide has a molecular weight of 388.57 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 45361674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).