benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate

C28H33N5O7 — CID 25266096

About benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate

benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate (PubChem CID 25266096) has the molecular formula C28H33N5O7 and a molecular weight of 551.60 g/mol. Its IUPAC name is benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate
• PubChem CID: 25266096
• Molecular Formula: C28H33N5O7
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.24
• IUPAC Name: benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate
• SMILES: O=C(NCCCN(CCCNC(=O)OCc1ccccc1)C(=O)Cn1ccc(=O)[nH]c1=O)OCc1ccccc1
• InChI: InChI=1S/C28H33N5O7/c34-24-13-18-33(26(36)31-24)19-25(35)32(16-7-14-29-27(37)39-20-22-9-3-1-4-10-22)17-8-15-30-28(38)40-21-23-11-5-2-6-12-23/h1-6,9-13,18H,7-8,14-17,19-21H2,(H,29,37)(H,30,38)(H,31,34,36)
• InChIKey: PRDAJTFDVJTVSF-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 151.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate?

The IUPAC name of benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate (CID 25266096) is benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate.

What is the SMILES notation for benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate?

The canonical SMILES for benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate is O=C(NCCCN(CCCNC(=O)OCc1ccccc1)C(=O)Cn1ccc(=O)[nH]c1=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate?

The InChIKey is PRDAJTFDVJTVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O7/c34-24-13-18-33(26(36)31-24)19-25(35)32(16-7-14-29-27(37)39-20-22-9-3-1-4-10-22)17-8-15-30-28(38)40-21-23-11-5-2-6-12-23/h1-6,9-13,18H,7-8,14-17,19-21H2,(H,29,37)(H,30,38)(H,31,34,36).

What are the key properties of benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate?

benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate has a molecular weight of 551.60 g/mol, XLogP of 2.00, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate is sourced from PubChem (CID 25266096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).