tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate

C31H45BrN6O13 — CID 173430512

About tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 173430512) has the molecular formula C31H45BrN6O13 and a molecular weight of 789.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 173430512
• Molecular Formula: C31H45BrN6O13
• Molecular Weight: 789.63 g/mol
• Exact Mass: 788.22
• IUPAC Name: tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)C(O)[C@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)C[C@@]1(O)C(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H45BrN6O13/c1-29(2,3)50-27(46)35-16(7-9-18(33)39)21(41)22(42)24-31(48,13-20(49-24)38-14-15(11-12-32)25(44)37-26(38)45)23(43)17(8-10-19(34)40)36-28(47)51-30(4,5)6/h11-12,14,16-17,20,22,24,42,48H,7-10,13H2,1-6H3,(H2,33,39)(H2,34,40)(H,35,46)(H,36,47)(H,37,44,45)/t16-,17-,20+,22?,24+,31+/m0/s1
• InChIKey: FMUXDPFCESNGIK-FHZYVQMDSA-N
• XLogP: -0.26
• TPSA: 301.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.63
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate (CID 173430512) is tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)C(O)[C@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)C[C@@]1(O)C(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is FMUXDPFCESNGIK-FHZYVQMDSA-N. The full InChI is InChI=1S/C31H45BrN6O13/c1-29(2,3)50-27(46)35-16(7-9-18(33)39)21(41)22(42)24-31(48,13-20(49-24)38-14-15(11-12-32)25(44)37-26(38)45)23(43)17(8-10-19(34)40)36-28(47)51-30(4,5)6/h11-12,14,16-17,20,22,24,42,48H,7-10,13H2,1-6H3,(H2,33,39)(H2,34,40)(H,35,46)(H,36,47)(H,37,44,45)/t16-,17-,20+,22?,24+,31+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 789.63 g/mol, XLogP of -0.26, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 173430512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).