(4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide

C40H56N2O2 — CID 134146783

IUPAC(4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide
SMILESC=C(C)C1CC[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)NCc4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]1(C)CCC(=O)NCc1ccccc1
InChIInChI=1S/C40H56N2O2/c1-28(2)33-18-17-32-35-20-19-34(29(3)16-21-37(43)41-26-30-12-8-6-9-13-30)40(35,5)24-22-36(32)39(33,4)25-23-38(44)42-27-31-14-10-7-11-15-31/h6-15,29,32-36H,1,16-27H2,2-5H3,(H,41,43)(H,42,44)/t29-,32+,33?,34-,35+,36+,39+,40-/m1/s1
InChIKeyCATVODLHWQKWCI-BWIASXFVSA-N
MW596.90 g/mol
LogP8.87
Rot. Bonds12

About (4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide

(4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide (PubChem CID 134146783) has the molecular formula C40H56N2O2 and a molecular weight of 596.90 g/mol. Its IUPAC name is (4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide.

Molecular Properties

Compound Name(4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide
PubChem CID134146783
Molecular FormulaC40H56N2O2
Molecular Weight596.90 g/mol
Exact Mass596.43
IUPAC Name(4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide
SMILESC=C(C)C1CC[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)NCc4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]1(C)CCC(=O)NCc1ccccc1
InChIInChI=1S/C40H56N2O2/c1-28(2)33-18-17-32-35-20-19-34(29(3)16-21-37(43)41-26-30-12-8-6-9-13-30)40(35,5)24-22-36(32)39(33,4)25-23-38(44)42-27-31-14-10-7-11-15-31/h6-15,29,32-36H,1,16-27H2,2-5H3,(H,41,43)(H,42,44)/t29-,32+,33?,34-,35+,36+,39+,40-/m1/s1
InChIKeyCATVODLHWQKWCI-BWIASXFVSA-N
XLogP8.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.90
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide?
The IUPAC name of (4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide (CID 134146783) is (4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide.
What is the SMILES notation for (4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide?
The canonical SMILES for (4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide is C=C(C)C1CC[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)NCc4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]1(C)CCC(=O)NCc1ccccc1.
What is the InChIKey of (4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide?
The InChIKey is CATVODLHWQKWCI-BWIASXFVSA-N. The full InChI is InChI=1S/C40H56N2O2/c1-28(2)33-18-17-32-35-20-19-34(29(3)16-21-37(43)41-26-30-12-8-6-9-13-30)40(35,5)24-22-36(32)39(33,4)25-23-38(44)42-27-31-14-10-7-11-15-31/h6-15,29,32-36H,1,16-27H2,2-5H3,(H,41,43)(H,42,44)/t29-,32+,33?,34-,35+,36+,39+,40-/m1/s1.
What are the key properties of (4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide?
(4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide has a molecular weight of 596.90 g/mol, XLogP of 8.87, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,3aR,5aS,6R,9aS,9bS)-6-[3-(benzylamino)-3-oxopropyl]-3a,6-dimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-N-benzylpentanamide is sourced from PubChem (CID 134146783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).