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

C42H50N12O10S — CID 153475614

About (2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]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-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide (PubChem CID 153475614) has the molecular formula C42H50N12O10S and a molecular weight of 915.00 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-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]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-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 153475614
• Molecular Formula: C42H50N12O10S
• Molecular Weight: 915.00 g/mol
• Exact Mass: 914.35
• IUPAC Name: (2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cn1c(=O)oc(=O)c2ccc(OCC(=O)N3C[C@@H](N=[N+]=[N-])C[C@H]3C(=O)NCCOCCOCCOCCNc3ncc(CN4CCCC(c5nc(-c6cccs6)cc(=O)[nH]5)C4)cn3)cc21
• InChI: InChI=1S/C42H50N12O10S/c1-52-33-19-30(6-7-31(33)40(58)64-42(52)59)63-26-37(56)54-25-29(50-51-43)18-34(54)39(57)44-8-11-60-13-15-62-16-14-61-12-9-45-41-46-21-27(22-47-41)23-53-10-2-4-28(24-53)38-48-32(20-36(55)49-38)35-5-3-17-65-35/h3,5-7,17,19-22,28-29,34H,2,4,8-16,18,23-26H2,1H3,(H,44,57)(H,45,46,47)(H,48,49,55)/t28?,29-,34-/m0/s1
• InChIKey: ZRWQPOHVVOQTMZ-XBVKBMTLSA-N
• XLogP: 2.41
• TPSA: 274.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.00
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]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-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide (CID 153475614) is (2S,4S)-4-azido-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]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-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]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-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide is Cn1c(=O)oc(=O)c2ccc(OCC(=O)N3C[C@@H](N=[N+]=[N-])C[C@H]3C(=O)NCCOCCOCCOCCNc3ncc(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-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ZRWQPOHVVOQTMZ-XBVKBMTLSA-N. The full InChI is InChI=1S/C42H50N12O10S/c1-52-33-19-30(6-7-31(33)40(58)64-42(52)59)63-26-37(56)54-25-29(50-51-43)18-34(54)39(57)44-8-11-60-13-15-62-16-14-61-12-9-45-41-46-21-27(22-47-41)23-53-10-2-4-28(24-53)38-48-32(20-36(55)49-38)35-5-3-17-65-35/h3,5-7,17,19-22,28-29,34H,2,4,8-16,18,23-26H2,1H3,(H,44,57)(H,45,46,47)(H,48,49,55)/t28?,29-,34-/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-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]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-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 915.00 g/mol, XLogP of 2.41, 22 rotatable bonds, 3 hydrogen bond donors, and 18 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-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153475614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).