benzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate

C25H29N3O6 — CID 6479863

IUPACbenzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate
SMILESCON[C@@H](Cc1ccccc1)C(=O)C(=O)/C=C/[C@H](CCC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H29N3O6/c1-33-28-21(16-18-8-4-2-5-9-18)24(31)22(29)14-12-20(13-15-23(26)30)27-25(32)34-17-19-10-6-3-7-11-19/h2-12,14,20-21,28H,13,15-17H2,1H3,(H2,26,30)(H,27,32)/b14-12+/t20-,21+/m1/s1
InChIKeyCAWWQPUWQYBDIY-NEEYPONISA-N
MW467.52 g/mol
LogP2.00
Rot. Bonds14

About benzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate

benzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate (PubChem CID 6479863) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is benzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate
PubChem CID6479863
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Namebenzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate
SMILESCON[C@@H](Cc1ccccc1)C(=O)C(=O)/C=C/[C@H](CCC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H29N3O6/c1-33-28-21(16-18-8-4-2-5-9-18)24(31)22(29)14-12-20(13-15-23(26)30)27-25(32)34-17-19-10-6-3-7-11-19/h2-12,14,20-21,28H,13,15-17H2,1H3,(H2,26,30)(H,27,32)/b14-12+/t20-,21+/m1/s1
InChIKeyCAWWQPUWQYBDIY-NEEYPONISA-N
XLogP2.00
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate?
The IUPAC name of benzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate (CID 6479863) is benzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate?
The canonical SMILES for benzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate is CON[C@@H](Cc1ccccc1)C(=O)C(=O)/C=C/[C@H](CCC(N)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate?
The InChIKey is CAWWQPUWQYBDIY-NEEYPONISA-N. The full InChI is InChI=1S/C25H29N3O6/c1-33-28-21(16-18-8-4-2-5-9-18)24(31)22(29)14-12-20(13-15-23(26)30)27-25(32)34-17-19-10-6-3-7-11-19/h2-12,14,20-21,28H,13,15-17H2,1H3,(H2,26,30)(H,27,32)/b14-12+/t20-,21+/m1/s1.
What are the key properties of benzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate?
benzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate has a molecular weight of 467.52 g/mol, XLogP of 2.00, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate is sourced from PubChem (CID 6479863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).