(2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide

C32H29N3O5 — CID 95374480

About (2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide

(2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide (PubChem CID 95374480) has the molecular formula C32H29N3O5 and a molecular weight of 535.60 g/mol. Its IUPAC name is (2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide
• PubChem CID: 95374480
• Molecular Formula: C32H29N3O5
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.21
• IUPAC Name: (2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide
• SMILES: COc1ccc2c(c1OC)c(=O)n1c3ccc(O[C@@H](C)C(=O)NCCCc4ccccc4)cc3c3ccnc2c31
• InChI: InChI=1S/C32H29N3O5/c1-19(31(36)34-16-7-10-20-8-5-4-6-9-20)40-21-11-13-25-24(18-21)22-15-17-33-28-23-12-14-26(38-2)30(39-3)27(23)32(37)35(25)29(22)28/h4-6,8-9,11-15,17-19H,7,10,16H2,1-3H3,(H,34,36)/t19-/m0/s1
• InChIKey: JIQDFAHZCBWSQP-IBGZPJMESA-N
• XLogP: 5.13
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide?

The IUPAC name of (2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide (CID 95374480) is (2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide.

What is the SMILES notation for (2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide?

The canonical SMILES for (2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide is COc1ccc2c(c1OC)c(=O)n1c3ccc(O[C@@H](C)C(=O)NCCCc4ccccc4)cc3c3ccnc2c31.

What is the InChIKey of (2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide?

The InChIKey is JIQDFAHZCBWSQP-IBGZPJMESA-N. The full InChI is InChI=1S/C32H29N3O5/c1-19(31(36)34-16-7-10-20-8-5-4-6-9-20)40-21-11-13-25-24(18-21)22-15-17-33-28-23-12-14-26(38-2)30(39-3)27(23)32(37)35(25)29(22)28/h4-6,8-9,11-15,17-19H,7,10,16H2,1-3H3,(H,34,36)/t19-/m0/s1.

What are the key properties of (2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide?

(2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide has a molecular weight of 535.60 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 95374480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).