(2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide

C38H42N12O8S — CID 153475631

About (2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide

(2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide (PubChem CID 153475631) has the molecular formula C38H42N12O8S and a molecular weight of 826.90 g/mol. Its IUPAC name is (2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 153475631
• Molecular Formula: C38H42N12O8S
• Molecular Weight: 826.90 g/mol
• Exact Mass: 826.30
• IUPAC Name: (2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cn1c(=O)oc(=O)c2ccc(OCC(=O)N3C[C@@H](N=[N+]=[N-])C[C@H]3C(=O)NCCOCCNc3ncc(CN4CCCC(c5nc(-c6cccs6)cc(=O)[nH]5)C4)cn3)cc21
• InChI: InChI=1S/C38H42N12O8S/c1-48-29-15-26(6-7-27(29)36(54)58-38(48)55)57-22-33(52)50-21-25(46-47-39)14-30(50)35(53)40-8-11-56-12-9-41-37-42-17-23(18-43-37)19-49-10-2-4-24(20-49)34-44-28(16-32(51)45-34)31-5-3-13-59-31/h3,5-7,13,15-18,24-25,30H,2,4,8-12,14,19-22H2,1H3,(H,40,53)(H,41,42,43)(H,44,45,51)/t24?,25-,30-/m0/s1
• InChIKey: DHKJAGNLYIPMOB-JBAOPKCOSA-N
• XLogP: 2.38
• TPSA: 255.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.90
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide (CID 153475631) is (2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide is Cn1c(=O)oc(=O)c2ccc(OCC(=O)N3C[C@@H](N=[N+]=[N-])C[C@H]3C(=O)NCCOCCNc3ncc(CN4CCCC(c5nc(-c6cccs6)cc(=O)[nH]5)C4)cn3)cc21.

What is the InChIKey of (2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is DHKJAGNLYIPMOB-JBAOPKCOSA-N. The full InChI is InChI=1S/C38H42N12O8S/c1-48-29-15-26(6-7-27(29)36(54)58-38(48)55)57-22-33(52)50-21-25(46-47-39)14-30(50)35(53)40-8-11-56-12-9-41-37-42-17-23(18-43-37)19-49-10-2-4-24(20-49)34-44-28(16-32(51)45-34)31-5-3-13-59-31/h3,5-7,13,15-18,24-25,30H,2,4,8-12,14,19-22H2,1H3,(H,40,53)(H,41,42,43)(H,44,45,51)/t24?,25-,30-/m0/s1.

What are the key properties of (2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide?

(2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 826.90 g/mol, XLogP of 2.38, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153475631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).