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

C50H85N7O18 — CID 89080998

About tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]methyl]-3-(prop-1-en-2-yloxycarbonylamino)-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-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]methyl]-3-(prop-1-en-2-yloxycarbonylamino)-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 89080998) has the molecular formula C50H85N7O18 and a molecular weight of 1072.26 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-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]methyl]-3-(prop-1-en-2-yloxycarbonylamino)-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-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]methyl]-3-(prop-1-en-2-yloxycarbonylamino)-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
• PubChem CID: 89080998
• Molecular Formula: C50H85N7O18
• Molecular Weight: 1072.26 g/mol
• Exact Mass: 1071.60
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]methyl]-3-(prop-1-en-2-yloxycarbonylamino)-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
• SMILES: C=C(C)OC(=O)N[C@@H]1CC=C(CNCC2(NC(=O)OC(C)(C)C)CC2)OC1C1[C@@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)[C@H](O[C@H]2OC[C@](C)(O)[C@H](N(C)C(=O)OC(C)(C)C)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C50H85N7O18/c1-26(2)69-41(63)54-28-18-17-27(22-51-24-50(19-20-50)56-43(65)74-47(9,10)11)70-35(28)32-29(55-42(64)73-46(6,7)8)21-30(53-38(61)31(58)23-52-40(62)72-45(3,4)5)36(33(32)59)71-39-34(60)37(49(15,67)25-68-39)57(16)44(66)75-48(12,13)14/h17,28-37,39,51,58-60,67H,1,18-25H2,2-16H3,(H,52,62)(H,53,61)(H,54,63)(H,55,64)(H,56,65)/t28-,29+,30-,31+,32?,33+,34-,35?,36+,37-,39-,49+/m1/s1
• InChIKey: JFTODHYSDOLQKV-LOUFVIKZSA-N
• XLogP: 2.67
• TPSA: 332.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.26
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]methyl]-3-(prop-1-en-2-yloxycarbonylamino)-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-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]methyl]-3-(prop-1-en-2-yloxycarbonylamino)-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 89080998) is tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]methyl]-3-(prop-1-en-2-yloxycarbonylamino)-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-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]methyl]-3-(prop-1-en-2-yloxycarbonylamino)-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-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]methyl]-3-(prop-1-en-2-yloxycarbonylamino)-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate is C=C(C)OC(=O)N[C@@H]1CC=C(CNCC2(NC(=O)OC(C)(C)C)CC2)OC1C1[C@@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)[C@H](O[C@H]2OC[C@](C)(O)[C@H](N(C)C(=O)OC(C)(C)C)[C@H]2O)[C@H]1O.

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-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]methyl]-3-(prop-1-en-2-yloxycarbonylamino)-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

The InChIKey is JFTODHYSDOLQKV-LOUFVIKZSA-N. The full InChI is InChI=1S/C50H85N7O18/c1-26(2)69-41(63)54-28-18-17-27(22-51-24-50(19-20-50)56-43(65)74-47(9,10)11)70-35(28)32-29(55-42(64)73-46(6,7)8)21-30(53-38(61)31(58)23-52-40(62)72-45(3,4)5)36(33(32)59)71-39-34(60)37(49(15,67)25-68-39)57(16)44(66)75-48(12,13)14/h17,28-37,39,51,58-60,67H,1,18-25H2,2-16H3,(H,52,62)(H,53,61)(H,54,63)(H,55,64)(H,56,65)/t28-,29+,30-,31+,32?,33+,34-,35?,36+,37-,39-,49+/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-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]methyl]-3-(prop-1-en-2-yloxycarbonylamino)-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-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]methyl]-3-(prop-1-en-2-yloxycarbonylamino)-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 1072.26 g/mol, XLogP of 2.67, 16 rotatable bonds, 10 hydrogen bond donors, and 19 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-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R,3R)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]methyl]-3-(prop-1-en-2-yloxycarbonylamino)-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 89080998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).