(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

C23H41N3O3 — CID 28962502

IUPAC(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCCN3CCCC3)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C23H41N3O3/c1-15(22(29)24-11-14-26-12-5-6-13-26)18-7-9-23(4)10-8-19(25-17(3)27)16(2)20(23)21(18)28/h15-16,18-21,28H,5-14H2,1-4H3,(H,24,29)(H,25,27)/t15-,16+,18-,19-,20+,21-,23-/m0/s1
InChIKeyOHJOCNXTNGANTE-LWEDODNHSA-N
MW407.60 g/mol
LogP2.16
Rot. Bonds6

About (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 28962502) has the molecular formula C23H41N3O3 and a molecular weight of 407.60 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID28962502
Molecular FormulaC23H41N3O3
Molecular Weight407.60 g/mol
Exact Mass407.31
IUPAC Name(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCCN3CCCC3)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C23H41N3O3/c1-15(22(29)24-11-14-26-12-5-6-13-26)18-7-9-23(4)10-8-19(25-17(3)27)16(2)20(23)21(18)28/h15-16,18-21,28H,5-14H2,1-4H3,(H,24,29)(H,25,27)/t15-,16+,18-,19-,20+,21-,23-/m0/s1
InChIKeyOHJOCNXTNGANTE-LWEDODNHSA-N
XLogP2.16
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 28962502) is (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is CC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCCN3CCCC3)[C@H](O)[C@H]2[C@@H]1C.
What is the InChIKey of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is OHJOCNXTNGANTE-LWEDODNHSA-N. The full InChI is InChI=1S/C23H41N3O3/c1-15(22(29)24-11-14-26-12-5-6-13-26)18-7-9-23(4)10-8-19(25-17(3)27)16(2)20(23)21(18)28/h15-16,18-21,28H,5-14H2,1-4H3,(H,24,29)(H,25,27)/t15-,16+,18-,19-,20+,21-,23-/m0/s1.
What are the key properties of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 407.60 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 28962502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).