tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3-[[3-(prop-1-en-2-yloxycarbonylamino)cyclobutyl]methylamino]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate

C55H86N8O20 — CID 88866002

About tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3-[[3-(prop-1-en-2-yloxycarbonylamino)cyclobutyl]methylamino]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3-[[3-(prop-1-en-2-yloxycarbonylamino)cyclobutyl]methylamino]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 88866002) has the molecular formula C55H86N8O20 and a molecular weight of 1179.33 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3-[[3-(prop-1-en-2-yloxycarbonylamino)cyclobutyl]methylamino]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3-[[3-(prop-1-en-2-yloxycarbonylamino)cyclobutyl]methylamino]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
• PubChem CID: 88866002
• Molecular Formula: C55H86N8O20
• Molecular Weight: 1179.33 g/mol
• Exact Mass: 1178.60
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3-[[3-(prop-1-en-2-yloxycarbonylamino)cyclobutyl]methylamino]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
• SMILES: C=C(C)OC(=O)NC1CC(CN[C@@H]2CC=C(CNC(=O)OCc3ccc([N+](=O)[O-])cc3)OC2C2[C@@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)[C@H](O[C@H]3OC[C@](C)(O)[C@H](N(C)C(=O)OC(C)(C)C)[C@H]3O)[C@H]2O)C1
• InChI: InChI=1S/C55H86N8O20/c1-29(2)78-49(70)59-32-22-31(23-32)25-57-35-19-18-34(26-58-47(68)76-27-30-14-16-33(17-15-30)63(74)75)79-42(35)39-36(61-50(71)82-53(6,7)8)24-37(60-45(67)38(64)20-21-56-48(69)81-52(3,4)5)43(40(39)65)80-46-41(66)44(55(12,73)28-77-46)62(13)51(72)83-54(9,10)11/h14-18,31-32,35-44,46,57,64-66,73H,1,19-28H2,2-13H3,(H,56,69)(H,58,68)(H,59,70)(H,60,67)(H,61,71)/t31?,32?,35-,36+,37-,38+,39?,40+,41-,42?,43+,44-,46-,55+/m1/s1
• InChIKey: QEYRGLMFEFIIIW-TZGVRGDDSA-N
• XLogP: 3.61
• TPSA: 375.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.33
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3-[[3-(prop-1-en-2-yloxycarbonylamino)cyclobutyl]methylamino]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3-[[3-(prop-1-en-2-yloxycarbonylamino)cyclobutyl]methylamino]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 88866002) is tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3-[[3-(prop-1-en-2-yloxycarbonylamino)cyclobutyl]methylamino]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3-[[3-(prop-1-en-2-yloxycarbonylamino)cyclobutyl]methylamino]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3-[[3-(prop-1-en-2-yloxycarbonylamino)cyclobutyl]methylamino]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate is C=C(C)OC(=O)NC1CC(CN[C@@H]2CC=C(CNC(=O)OCc3ccc([N+](=O)[O-])cc3)OC2C2[C@@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)[C@H](O[C@H]3OC[C@](C)(O)[C@H](N(C)C(=O)OC(C)(C)C)[C@H]3O)[C@H]2O)C1.

What is the InChIKey of tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3-[[3-(prop-1-en-2-yloxycarbonylamino)cyclobutyl]methylamino]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

The InChIKey is QEYRGLMFEFIIIW-TZGVRGDDSA-N. The full InChI is InChI=1S/C55H86N8O20/c1-29(2)78-49(70)59-32-22-31(23-32)25-57-35-19-18-34(26-58-47(68)76-27-30-14-16-33(17-15-30)63(74)75)79-42(35)39-36(61-50(71)82-53(6,7)8)24-37(60-45(67)38(64)20-21-56-48(69)81-52(3,4)5)43(40(39)65)80-46-41(66)44(55(12,73)28-77-46)62(13)51(72)83-54(9,10)11/h14-18,31-32,35-44,46,57,64-66,73H,1,19-28H2,2-13H3,(H,56,69)(H,58,68)(H,59,70)(H,60,67)(H,61,71)/t31?,32?,35-,36+,37-,38+,39?,40+,41-,42?,43+,44-,46-,55+/m1/s1.

What are the key properties of tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3-[[3-(prop-1-en-2-yloxycarbonylamino)cyclobutyl]methylamino]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3-[[3-(prop-1-en-2-yloxycarbonylamino)cyclobutyl]methylamino]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 1179.33 g/mol, XLogP of 3.61, 20 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3-[[3-(prop-1-en-2-yloxycarbonylamino)cyclobutyl]methylamino]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 88866002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).