tert-butyl N-[(2S,3R)-6-[(3-aminopropylamino)methyl]-2-[(1R,3S)-3-[(2R,4R,5R)-4-ethyl-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate

C43H78N6O14 — CID 143810613

About tert-butyl N-[(2S,3R)-6-[(3-aminopropylamino)methyl]-2-[(1R,3S)-3-[(2R,4R,5R)-4-ethyl-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate

tert-butyl N-[(2S,3R)-6-[(3-aminopropylamino)methyl]-2-[(1R,3S)-3-[(2R,4R,5R)-4-ethyl-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate (PubChem CID 143810613) has the molecular formula C43H78N6O14 and a molecular weight of 903.12 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-6-[(3-aminopropylamino)methyl]-2-[(1R,3S)-3-[(2R,4R,5R)-4-ethyl-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-6-[(3-aminopropylamino)methyl]-2-[(1R,3S)-3-[(2R,4R,5R)-4-ethyl-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate
• PubChem CID: 143810613
• Molecular Formula: C43H78N6O14
• Molecular Weight: 903.12 g/mol
• Exact Mass: 902.56
• IUPAC Name: tert-butyl N-[(2S,3R)-6-[(3-aminopropylamino)methyl]-2-[(1R,3S)-3-[(2R,4R,5R)-4-ethyl-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate
• SMILES: C=C(NCC[C@H](O)C(=O)NC1CC(NC(=O)OC(C)(C)C)[C@@H](O[C@H]2OC(CNCCCN)=CC[C@H]2NC(=O)OC(C)(C)C)C(O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](CC)C1O)OC(C)(C)C
• InChI: InChI=1S/C43H78N6O14/c1-13-26-31(51)37(57-23-43(26,12)56)60-33-28(47-35(53)30(50)17-20-46-24(2)61-40(3,4)5)21-29(49-39(55)63-42(9,10)11)34(32(33)52)59-36-27(48-38(54)62-41(6,7)8)16-15-25(58-36)22-45-19-14-18-44/h15,26-34,36-37,45-46,50-52,56H,2,13-14,16-23,44H2,1,3-12H3,(H,47,53)(H,48,54)(H,49,55)/t26-,27-,28?,29?,30+,31?,32?,33+,34-,36-,37-,43+/m1/s1
• InChIKey: NHPUGWFZQZNKHM-QKFCKIQHSA-N
• XLogP: 1.48
• TPSA: 282.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.12
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-6-[(3-aminopropylamino)methyl]-2-[(1R,3S)-3-[(2R,4R,5R)-4-ethyl-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3R)-6-[(3-aminopropylamino)methyl]-2-[(1R,3S)-3-[(2R,4R,5R)-4-ethyl-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate (CID 143810613) is tert-butyl N-[(2S,3R)-6-[(3-aminopropylamino)methyl]-2-[(1R,3S)-3-[(2R,4R,5R)-4-ethyl-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R)-6-[(3-aminopropylamino)methyl]-2-[(1R,3S)-3-[(2R,4R,5R)-4-ethyl-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3R)-6-[(3-aminopropylamino)methyl]-2-[(1R,3S)-3-[(2R,4R,5R)-4-ethyl-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate is C=C(NCC[C@H](O)C(=O)NC1CC(NC(=O)OC(C)(C)C)[C@@H](O[C@H]2OC(CNCCCN)=CC[C@H]2NC(=O)OC(C)(C)C)C(O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](CC)C1O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S,3R)-6-[(3-aminopropylamino)methyl]-2-[(1R,3S)-3-[(2R,4R,5R)-4-ethyl-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate?

The InChIKey is NHPUGWFZQZNKHM-QKFCKIQHSA-N. The full InChI is InChI=1S/C43H78N6O14/c1-13-26-31(51)37(57-23-43(26,12)56)60-33-28(47-35(53)30(50)17-20-46-24(2)61-40(3,4)5)21-29(49-39(55)63-42(9,10)11)34(32(33)52)59-36-27(48-38(54)62-41(6,7)8)16-15-25(58-36)22-45-19-14-18-44/h15,26-34,36-37,45-46,50-52,56H,2,13-14,16-23,44H2,1,3-12H3,(H,47,53)(H,48,54)(H,49,55)/t26-,27-,28?,29?,30+,31?,32?,33+,34-,36-,37-,43+/m1/s1.

What are the key properties of tert-butyl N-[(2S,3R)-6-[(3-aminopropylamino)methyl]-2-[(1R,3S)-3-[(2R,4R,5R)-4-ethyl-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate?

tert-butyl N-[(2S,3R)-6-[(3-aminopropylamino)methyl]-2-[(1R,3S)-3-[(2R,4R,5R)-4-ethyl-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate has a molecular weight of 903.12 g/mol, XLogP of 1.48, 19 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-6-[(3-aminopropylamino)methyl]-2-[(1R,3S)-3-[(2R,4R,5R)-4-ethyl-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate is sourced from PubChem (CID 143810613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).