tert-butyl N-[(1S,2R,3R,4S,5R)-2-[[(2S,3R)-3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3-amino-5-hydroxy-5-methyl-4-[methyl-[1-[(2-methylpropan-2-yl)oxy]propyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]carbamate

C45H84N8O13 — CID 126745814

About tert-butyl N-[(1S,2R,3R,4S,5R)-2-[[(2S,3R)-3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3-amino-5-hydroxy-5-methyl-4-[methyl-[1-[(2-methylpropan-2-yl)oxy]propyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R,3R,4S,5R)-2-[[(2S,3R)-3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3-amino-5-hydroxy-5-methyl-4-[methyl-[1-[(2-methylpropan-2-yl)oxy]propyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]carbamate (PubChem CID 126745814) has the molecular formula C45H84N8O13 and a molecular weight of 945.21 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3R,4S,5R)-2-[[(2S,3R)-3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3-amino-5-hydroxy-5-methyl-4-[methyl-[1-[(2-methylpropan-2-yl)oxy]propyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R,3R,4S,5R)-2-[[(2S,3R)-3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3-amino-5-hydroxy-5-methyl-4-[methyl-[1-[(2-methylpropan-2-yl)oxy]propyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]carbamate
• PubChem CID: 126745814
• Molecular Formula: C45H84N8O13
• Molecular Weight: 945.21 g/mol
• Exact Mass: 944.62
• IUPAC Name: tert-butyl N-[(1S,2R,3R,4S,5R)-2-[[(2S,3R)-3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3-amino-5-hydroxy-5-methyl-4-[methyl-[1-[(2-methylpropan-2-yl)oxy]propyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]carbamate
• SMILES: CCC(OC(C)(C)C)N(C)[C@@H]1[C@@H](N)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3NCC3CC(N)C3)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)OC[C@]1(C)O
• InChI: InChI=1S/C45H84N8O13/c1-13-31(64-42(2,3)4)53(12)36-32(48)39(60-23-45(36,11)59)63-34-28(51-37(56)30(54)16-17-49-40(57)65-43(5,6)7)20-29(52-41(58)66-44(8,9)10)35(33(34)55)62-38-27(15-14-26(21-46)61-38)50-22-24-18-25(47)19-24/h14,24-25,27-36,38-39,50,54-55,59H,13,15-23,46-48H2,1-12H3,(H,49,57)(H,51,56)(H,52,58)/t24?,25?,27-,28-,29+,30+,31?,32-,33-,34+,35-,36-,38-,39-,45+/m1/s1
• InChIKey: PFSNCBWFCBITKX-OKPGAWCOSA-N
• XLogP: 0.75
• TPSA: 305.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.21
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3R,4S,5R)-2-[[(2S,3R)-3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3-amino-5-hydroxy-5-methyl-4-[methyl-[1-[(2-methylpropan-2-yl)oxy]propyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2R,3R,4S,5R)-2-[[(2S,3R)-3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3-amino-5-hydroxy-5-methyl-4-[methyl-[1-[(2-methylpropan-2-yl)oxy]propyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]carbamate (CID 126745814) is tert-butyl N-[(1S,2R,3R,4S,5R)-2-[[(2S,3R)-3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3-amino-5-hydroxy-5-methyl-4-[methyl-[1-[(2-methylpropan-2-yl)oxy]propyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R,3R,4S,5R)-2-[[(2S,3R)-3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3-amino-5-hydroxy-5-methyl-4-[methyl-[1-[(2-methylpropan-2-yl)oxy]propyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2R,3R,4S,5R)-2-[[(2S,3R)-3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3-amino-5-hydroxy-5-methyl-4-[methyl-[1-[(2-methylpropan-2-yl)oxy]propyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]carbamate is CCC(OC(C)(C)C)N(C)[C@@H]1[C@@H](N)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3NCC3CC(N)C3)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)OC[C@]1(C)O.

What is the InChIKey of tert-butyl N-[(1S,2R,3R,4S,5R)-2-[[(2S,3R)-3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3-amino-5-hydroxy-5-methyl-4-[methyl-[1-[(2-methylpropan-2-yl)oxy]propyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]carbamate?

The InChIKey is PFSNCBWFCBITKX-OKPGAWCOSA-N. The full InChI is InChI=1S/C45H84N8O13/c1-13-31(64-42(2,3)4)53(12)36-32(48)39(60-23-45(36,11)59)63-34-28(51-37(56)30(54)16-17-49-40(57)65-43(5,6)7)20-29(52-41(58)66-44(8,9)10)35(33(34)55)62-38-27(15-14-26(21-46)61-38)50-22-24-18-25(47)19-24/h14,24-25,27-36,38-39,50,54-55,59H,13,15-23,46-48H2,1-12H3,(H,49,57)(H,51,56)(H,52,58)/t24?,25?,27-,28-,29+,30+,31?,32-,33-,34+,35-,36-,38-,39-,45+/m1/s1.

What are the key properties of tert-butyl N-[(1S,2R,3R,4S,5R)-2-[[(2S,3R)-3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3-amino-5-hydroxy-5-methyl-4-[methyl-[1-[(2-methylpropan-2-yl)oxy]propyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]carbamate?

tert-butyl N-[(1S,2R,3R,4S,5R)-2-[[(2S,3R)-3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3-amino-5-hydroxy-5-methyl-4-[methyl-[1-[(2-methylpropan-2-yl)oxy]propyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]carbamate has a molecular weight of 945.21 g/mol, XLogP of 0.75, 18 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R,3R,4S,5R)-2-[[(2S,3R)-3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3-amino-5-hydroxy-5-methyl-4-[methyl-[1-[(2-methylpropan-2-yl)oxy]propyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 126745814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).