(1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide

C33H39N5O4 — CID 25141904

About (1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide

(1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide (PubChem CID 25141904) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is (1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide.

Molecular Properties

• Compound Name: (1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide
• PubChem CID: 25141904
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: (1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide
• SMILES: O=C(NCCCN1C(=O)CN(Cc2ccccc2)C1=O)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
• InChI: InChI=1S/C33H39N5O4/c39-28-12-11-22-19-36-16-13-24-23-9-4-5-10-26(23)35-31(24)27(36)17-25(22)30(28)32(41)34-14-6-15-38-29(40)20-37(33(38)42)18-21-7-2-1-3-8-21/h1-5,7-10,22,25,27-28,30,35,39H,6,11-20H2,(H,34,41)/t22-,25-,27-,28-,30?/m0/s1
• InChIKey: JWWMYVZKMRUQCP-LBSQRKHVSA-N
• XLogP: 3.44
• TPSA: 108.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide?

The IUPAC name of (1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide (CID 25141904) is (1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide.

What is the SMILES notation for (1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide?

The canonical SMILES for (1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide is O=C(NCCCN1C(=O)CN(Cc2ccccc2)C1=O)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O.

What is the InChIKey of (1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide?

The InChIKey is JWWMYVZKMRUQCP-LBSQRKHVSA-N. The full InChI is InChI=1S/C33H39N5O4/c39-28-12-11-22-19-36-16-13-24-23-9-4-5-10-26(23)35-31(24)27(36)17-25(22)30(28)32(41)34-14-6-15-38-29(40)20-37(33(38)42)18-21-7-2-1-3-8-21/h1-5,7-10,22,25,27-28,30,35,39H,6,11-20H2,(H,34,41)/t22-,25-,27-,28-,30?/m0/s1.

What are the key properties of (1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide?

(1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide is sourced from PubChem (CID 25141904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).