tert-butyl N-[4-[bis[3-[[(2S)-1-[[(2S)-1-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate

C55H82F4N14O21 — CID 178180122

About tert-butyl N-[4-[bis[3-[[(2S)-1-[[(2S)-1-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[bis[3-[[(2S)-1-[[(2S)-1-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate (PubChem CID 178180122) has the molecular formula C55H82F4N14O21 and a molecular weight of 1351.33 g/mol. Its IUPAC name is tert-butyl N-[4-[bis[3-[[(2S)-1-[[(2S)-1-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[bis[3-[[(2S)-1-[[(2S)-1-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate
• PubChem CID: 178180122
• Molecular Formula: C55H82F4N14O21
• Molecular Weight: 1351.33 g/mol
• Exact Mass: 1350.57
• IUPAC Name: tert-butyl N-[4-[bis[3-[[(2S)-1-[[(2S)-1-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate
• SMILES: CC(C)[C@H](NC(=O)CCN(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)C(C)C)C(=O)CCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C55H82F4N14O21/c1-27(2)38(44(83)63-29(5)42(81)60-17-23-90-51(88)67-33-12-21-72(48(85)65-33)46-54(56,57)40(79)31(25-74)92-46)69-35(76)14-19-71(37(78)11-10-16-62-50(87)94-53(7,8)9)20-15-36(77)70-39(28(3)4)45(84)64-30(6)43(82)61-18-24-91-52(89)68-34-13-22-73(49(86)66-34)47-55(58,59)41(80)32(26-75)93-47/h12-13,21-22,27-32,38-41,46-47,74-75,79-80H,10-11,14-20,23-26H2,1-9H3,(H,60,81)(H,61,82)(H,62,87)(H,63,83)(H,64,84)(H,69,76)(H,70,77)(H,65,67,85,88)(H,66,68,86,89)/t29-,30-,31+,32+,38-,39-,40+,41+,46+,47+/m0/s1
• InChIKey: BWHFFLYOKHZXJN-YKZAZEJSSA-N
• XLogP: -2.19
• TPSA: 479.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.33
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[bis[3-[[(2S)-1-[[(2S)-1-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate (CID 178180122) is tert-butyl N-[4-[bis[3-[[(2S)-1-[[(2S)-1-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[bis[3-[[(2S)-1-[[(2S)-1-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate is CC(C)[C@H](NC(=O)CCN(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)C(C)C)C(=O)CCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCCOC(=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-[[(2S)-1-[[(2S)-1-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate?

The InChIKey is BWHFFLYOKHZXJN-YKZAZEJSSA-N. The full InChI is InChI=1S/C55H82F4N14O21/c1-27(2)38(44(83)63-29(5)42(81)60-17-23-90-51(88)67-33-12-21-72(48(85)65-33)46-54(56,57)40(79)31(25-74)92-46)69-35(76)14-19-71(37(78)11-10-16-62-50(87)94-53(7,8)9)20-15-36(77)70-39(28(3)4)45(84)64-30(6)43(82)61-18-24-91-52(89)68-34-13-22-73(49(86)66-34)47-55(58,59)41(80)32(26-75)93-47/h12-13,21-22,27-32,38-41,46-47,74-75,79-80H,10-11,14-20,23-26H2,1-9H3,(H,60,81)(H,61,82)(H,62,87)(H,63,83)(H,64,84)(H,69,76)(H,70,77)(H,65,67,85,88)(H,66,68,86,89)/t29-,30-,31+,32+,38-,39-,40+,41+,46+,47+/m0/s1.

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

tert-butyl N-[4-[bis[3-[[(2S)-1-[[(2S)-1-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate has a molecular weight of 1351.33 g/mol, XLogP of -2.19, 32 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[bis[3-[[(2S)-1-[[(2S)-1-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 178180122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).