3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide

C33H58N6O13 — CID 170704902

About 3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide

3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide (PubChem CID 170704902) has the molecular formula C33H58N6O13 and a molecular weight of 746.86 g/mol. Its IUPAC name is 3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide.

Molecular Properties

• Compound Name: 3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide
• PubChem CID: 170704902
• Molecular Formula: C33H58N6O13
• Molecular Weight: 746.86 g/mol
• Exact Mass: 746.41
• IUPAC Name: 3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide
• SMILES: C=C(C)C(=O)NCCCNC(=O)C1OC(C(C)C)C(O)C(O)C1OC1OC(C(=O)NCCCN(N)/C=C(\N)COCC2COC2)C(OC)C(O)C1O
• InChI: InChI=1S/C33H58N6O13/c1-17(2)25-21(40)22(41)27(29(50-25)32(46)37-9-6-8-36-30(44)18(3)4)51-33-24(43)23(42)26(47-5)28(52-33)31(45)38-10-7-11-39(35)12-20(34)16-49-15-19-13-48-14-19/h12,17,19,21-29,33,40-43H,3,6-11,13-16,34-35H2,1-2,4-5H3,(H,36,44)(H,37,46)(H,38,45)/b20-12-
• InChIKey: IAWVPZWKZJTFEV-NDENLUEZSA-N
• XLogP: -3.68
• TPSA: 278.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.86
LogP ≤ 5	-3.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide?

The IUPAC name of 3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide (CID 170704902) is 3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide.

What is the SMILES notation for 3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide?

The canonical SMILES for 3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide is C=C(C)C(=O)NCCCNC(=O)C1OC(C(C)C)C(O)C(O)C1OC1OC(C(=O)NCCCN(N)/C=C(\N)COCC2COC2)C(OC)C(O)C1O.

What is the InChIKey of 3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide?

The InChIKey is IAWVPZWKZJTFEV-NDENLUEZSA-N. The full InChI is InChI=1S/C33H58N6O13/c1-17(2)25-21(40)22(41)27(29(50-25)32(46)37-9-6-8-36-30(44)18(3)4)51-33-24(43)23(42)26(47-5)28(52-33)31(45)38-10-7-11-39(35)12-20(34)16-49-15-19-13-48-14-19/h12,17,19,21-29,33,40-43H,3,6-11,13-16,34-35H2,1-2,4-5H3,(H,36,44)(H,37,46)(H,38,45)/b20-12-.

What are the key properties of 3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide?

3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide has a molecular weight of 746.86 g/mol, XLogP of -3.68, 20 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide is sourced from PubChem (CID 170704902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).