tert-butyl N-[4-[bis[3-[[2-[[4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate

C45H64F4N12O17 — CID 178180190

About tert-butyl N-[4-[bis[3-[[2-[[4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[bis[3-[[2-[[4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate (PubChem CID 178180190) has the molecular formula C45H64F4N12O17 and a molecular weight of 1121.07 g/mol. Its IUPAC name is tert-butyl N-[4-[bis[3-[[2-[[4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[bis[3-[[2-[[4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate
• PubChem CID: 178180190
• Molecular Formula: C45H64F4N12O17
• Molecular Weight: 1121.07 g/mol
• Exact Mass: 1120.44
• IUPAC Name: tert-butyl N-[4-[bis[3-[[2-[[4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC(=O)N(CCC(=O)NCC(=O)NCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)CCC(=O)NCC(=O)NCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C45H64F4N12O17/c1-43(2,3)78-42(75)52-16-6-9-35(70)59(17-12-29(64)53-21-33(68)50-14-4-7-31(66)55-27-10-19-60(40(73)57-27)38-44(46,47)36(71)25(23-62)76-38)18-13-30(65)54-22-34(69)51-15-5-8-32(67)56-28-11-20-61(41(74)58-28)39-45(48,49)37(72)26(24-63)77-39/h10-11,19-20,25-26,36-39,62-63,71-72H,4-9,12-18,21-24H2,1-3H3,(H,50,68)(H,51,69)(H,52,75)(H,53,64)(H,54,65)(H,55,57,66,73)(H,56,58,67,74)/t25-,26-,36-,37-,38-,39-/m1/s1
• InChIKey: MVAWOYWPTSVLDK-OLGXHLDZSA-N
• XLogP: -2.91
• TPSA: 402.40 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.07
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[bis[3-[[2-[[4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate?

The IUPAC name of tert-butyl N-[4-[bis[3-[[2-[[4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate (CID 178180190) is tert-butyl N-[4-[bis[3-[[2-[[4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[bis[3-[[2-[[4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[bis[3-[[2-[[4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N(CCC(=O)NCC(=O)NCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)CCC(=O)NCC(=O)NCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.

What is the InChIKey of tert-butyl N-[4-[bis[3-[[2-[[4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate?

The InChIKey is MVAWOYWPTSVLDK-OLGXHLDZSA-N. The full InChI is InChI=1S/C45H64F4N12O17/c1-43(2,3)78-42(75)52-16-6-9-35(70)59(17-12-29(64)53-21-33(68)50-14-4-7-31(66)55-27-10-19-60(40(73)57-27)38-44(46,47)36(71)25(23-62)76-38)18-13-30(65)54-22-34(69)51-15-5-8-32(67)56-28-11-20-61(41(74)58-28)39-45(48,49)37(72)26(24-63)77-39/h10-11,19-20,25-26,36-39,62-63,71-72H,4-9,12-18,21-24H2,1-3H3,(H,50,68)(H,51,69)(H,52,75)(H,53,64)(H,54,65)(H,55,57,66,73)(H,56,58,67,74)/t25-,26-,36-,37-,38-,39-/m1/s1.

What are the key properties of tert-butyl N-[4-[bis[3-[[2-[[4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate?

tert-butyl N-[4-[bis[3-[[2-[[4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate has a molecular weight of 1121.07 g/mol, XLogP of -2.91, 28 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[bis[3-[[2-[[4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 178180190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).