(3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C41H41ClN6O5 — CID 58357899

About (3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 58357899) has the molecular formula C41H41ClN6O5 and a molecular weight of 733.27 g/mol. Its IUPAC name is (3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 58357899
• Molecular Formula: C41H41ClN6O5
• Molecular Weight: 733.27 g/mol
• Exact Mass: 732.28
• IUPAC Name: (3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: O=C(CN1C(=O)N(c2ccccc2)C2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C1=O)NCc1ccccc1
• InChI: InChI=1S/C41H41ClN6O5/c42-32-17-15-28(16-18-32)23-35(45-37(50)34-24-30-11-7-8-12-31(30)26-43-34)38(51)46-21-19-41(20-22-46)39(52)47(40(53)48(41)33-13-5-2-6-14-33)27-36(49)44-25-29-9-3-1-4-10-29/h1-18,34-35,43H,19-27H2,(H,44,49)(H,45,50)/t34-,35-/m1/s1
• InChIKey: VWQAHEYSIVXGPB-VSJLXWSYSA-N
• XLogP: 4.23
• TPSA: 131.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.27
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 58357899) is (3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(CN1C(=O)N(c2ccccc2)C2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C1=O)NCc1ccccc1.

What is the InChIKey of (3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is VWQAHEYSIVXGPB-VSJLXWSYSA-N. The full InChI is InChI=1S/C41H41ClN6O5/c42-32-17-15-28(16-18-32)23-35(45-37(50)34-24-30-11-7-8-12-31(30)26-43-34)38(51)46-21-19-41(20-22-46)39(52)47(40(53)48(41)33-13-5-2-6-14-33)27-36(49)44-25-29-9-3-1-4-10-29/h1-18,34-35,43H,19-27H2,(H,44,49)(H,45,50)/t34-,35-/m1/s1.

What are the key properties of (3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

(3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 733.27 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 58357899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).