tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

C52H77N9O20 — CID 89186721

IUPACtert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCCN)=CC[C@H]3NC(=O)CCc3ccc([N+](=O)[O-])cc3)[C@@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]2NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)OC[C@]1(C)O
InChIInChI=1S/C52H77N9O20/c1-50(2,3)80-47(67)55-26-37(62)44(66)57-35-24-36(58-48(68)75-27-30-12-17-32(18-13-30)61(73)74)42(39(64)41(35)79-46-40(65)43(52(7,70)28-76-46)59(8)49(69)81-51(4,5)6)78-45-34(20-19-33(77-45)25-54-23-9-22-53)56-38(63)21-14-29-10-15-31(16-11-29)60(71)72/h10-13,15-19,34-37,39-43,45-46,54,62,64-65,70H,9,14,20-28,53H2,1-8H3,(H,55,67)(H,56,63)(H,57,66)(H,58,68)/t34-,35-,36+,37+,39-,40-,41+,42-,43-,45-,46-,52+/m1/s1
InChIKeyMSPUMAJAFVUGFE-POJVSTSMSA-N
MW1148.23 g/mol
LogP1.39
Rot. Bonds23

About tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 89186721) has the molecular formula C52H77N9O20 and a molecular weight of 1148.23 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
PubChem CID89186721
Molecular FormulaC52H77N9O20
Molecular Weight1148.23 g/mol
Exact Mass1147.53
IUPAC Nametert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCCN)=CC[C@H]3NC(=O)CCc3ccc([N+](=O)[O-])cc3)[C@@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]2NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)OC[C@]1(C)O
InChIInChI=1S/C52H77N9O20/c1-50(2,3)80-47(67)55-26-37(62)44(66)57-35-24-36(58-48(68)75-27-30-12-17-32(18-13-30)61(73)74)42(39(64)41(35)79-46-40(65)43(52(7,70)28-76-46)59(8)49(69)81-51(4,5)6)78-45-34(20-19-33(77-45)25-54-23-9-22-53)56-38(63)21-14-29-10-15-31(16-11-29)60(71)72/h10-13,15-19,34-37,39-43,45-46,54,62,64-65,70H,9,14,20-28,53H2,1-8H3,(H,55,67)(H,56,63)(H,57,66)(H,58,68)/t34-,35-,36+,37+,39-,40-,41+,42-,43-,45-,46-,52+/m1/s1
InChIKeyMSPUMAJAFVUGFE-POJVSTSMSA-N
XLogP1.39
TPSA406.57 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.23
LogP ≤ 51.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 89186721) is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCCN)=CC[C@H]3NC(=O)CCc3ccc([N+](=O)[O-])cc3)[C@@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]2NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)OC[C@]1(C)O.
What is the InChIKey of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?
The InChIKey is MSPUMAJAFVUGFE-POJVSTSMSA-N. The full InChI is InChI=1S/C52H77N9O20/c1-50(2,3)80-47(67)55-26-37(62)44(66)57-35-24-36(58-48(68)75-27-30-12-17-32(18-13-30)61(73)74)42(39(64)41(35)79-46-40(65)43(52(7,70)28-76-46)59(8)49(69)81-51(4,5)6)78-45-34(20-19-33(77-45)25-54-23-9-22-53)56-38(63)21-14-29-10-15-31(16-11-29)60(71)72/h10-13,15-19,34-37,39-43,45-46,54,62,64-65,70H,9,14,20-28,53H2,1-8H3,(H,55,67)(H,56,63)(H,57,66)(H,58,68)/t34-,35-,36+,37+,39-,40-,41+,42-,43-,45-,46-,52+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?
tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 1148.23 g/mol, XLogP of 1.39, 23 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(3-aminopropylamino)methyl]-3-[3-(4-nitrophenyl)propanoylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 89186721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).