tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate

C26H47N3O9 — CID 90953411

IUPACtert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate
SMILESCO[C@@H](C(=O)N[C@H]1CC[C@H](O)CN(CCCNC(=O)OC(C)(C)C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C26H47N3O9/c1-25(2,3)12-11-18(31)19(32)20(33)21(37-7)22(34)28-17-10-9-16(30)15-29(23(17)35)14-8-13-27-24(36)38-26(4,5)6/h11-12,16-21,30-33H,8-10,13-15H2,1-7H3,(H,27,36)(H,28,34)/t16-,17-,18+,19-,20+,21+/m0/s1
InChIKeyYYFKOFLGLQLOCY-OXVGXARHSA-N
MW545.67 g/mol
LogP0.07
Rot. Bonds11

About tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate

tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate (PubChem CID 90953411) has the molecular formula C26H47N3O9 and a molecular weight of 545.67 g/mol. Its IUPAC name is tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate
PubChem CID90953411
Molecular FormulaC26H47N3O9
Molecular Weight545.67 g/mol
Exact Mass545.33
IUPAC Nametert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate
SMILESCO[C@@H](C(=O)N[C@H]1CC[C@H](O)CN(CCCNC(=O)OC(C)(C)C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C26H47N3O9/c1-25(2,3)12-11-18(31)19(32)20(33)21(37-7)22(34)28-17-10-9-16(30)15-29(23(17)35)14-8-13-27-24(36)38-26(4,5)6/h11-12,16-21,30-33H,8-10,13-15H2,1-7H3,(H,27,36)(H,28,34)/t16-,17-,18+,19-,20+,21+/m0/s1
InChIKeyYYFKOFLGLQLOCY-OXVGXARHSA-N
XLogP0.07
TPSA177.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate (CID 90953411) is tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate is CO[C@@H](C(=O)N[C@H]1CC[C@H](O)CN(CCCNC(=O)OC(C)(C)C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate?
The InChIKey is YYFKOFLGLQLOCY-OXVGXARHSA-N. The full InChI is InChI=1S/C26H47N3O9/c1-25(2,3)12-11-18(31)19(32)20(33)21(37-7)22(34)28-17-10-9-16(30)15-29(23(17)35)14-8-13-27-24(36)38-26(4,5)6/h11-12,16-21,30-33H,8-10,13-15H2,1-7H3,(H,27,36)(H,28,34)/t16-,17-,18+,19-,20+,21+/m0/s1.
What are the key properties of tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate?
tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate has a molecular weight of 545.67 g/mol, XLogP of 0.07, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate is sourced from PubChem (CID 90953411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).